The material described by Na4Co2C4SO16 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(18), one O(2), one O(20), one O(22), one O(27), and one O(3) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(1), one O(16), one O(22), one O(23), one O(26), and one O(4) atom. In the third Na site, Na(3) is bonded in a distorted hexagonal planar geometry to one O(13), one O(14), one O(26), one O(27), one O(32), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(12), one O(13), one O(15), one O(4), one O(5), and one O(6) atom. In the fifth Na site, Na(5) is bonded to one O(10), one O(21), one O(22), one O(31), one O(5), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(8)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. In the sixth Na site, Na(6) is bonded in a distorted hexagonal planar geometry to one O(17), one O(19), one O(21), one O(26), one O(28), and one O(29) atom. In the seventh Na site, Na(7) is bonded to one O(1), one O(19), one O(20), one O(25), one O(6), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(8)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the eighth Na site, Na(8) is bonded to one O(11), one O(14), one O(16), one O(30), one O(31), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-83°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(23), one O(28), one O(29), one O(4), and one O(5) atom to form CoO6 octahedra that share  an edgeedge with one Na(5)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(24), one O(3), one O(30), one O(31), and one O(9) atom to form CoO6 octahedra that share  an edgeedge with one Na(5)O6 octahedra and  an edgeedge with one Na(8)O6 octahedra. In the third Co site, Co(3) is bonded to one O(13), one O(15), one O(17), one O(19), one O(25), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Na(7)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(14), one O(16), one O(18), one O(20), and one O(32) atom to form CoO6 octahedra that share  an edgeedge with one Na(7)O6 octahedra and  an edgeedge with one Na(8)O6 octahedra. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(16), one O(19), 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(15), and one O(20) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(14), one O(17), and one O(23) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(13), one O(18), and one O(24) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(25), one O(29), and one O(31) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(28), one O(30), and one O(32) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(11), one O(12), one O(6), and one O(7) atom to form SO4 tetrahedra that share  an edgeedge with one Na(7)O6 octahedra and  an edgeedge with one Na(8)O6 octahedra. In the second S site, S(2) is bonded to one O(21), one O(22), one O(26), and one O(27) atom to form SO4 tetrahedra that share  an edgeedge with one Na(5)O6 octahedra. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(7), one Co(4), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Co(2), and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Co(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Co(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(5), one Co(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(4), one Na(7), and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(7), one Na(8), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(3), one Co(3), and one C(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(5), one Co(2), and one C(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(5), one Co(1), and one C(4) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Na(8) and one S(1) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Na(4) and one S(1) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(4), one Co(3), and one C(6) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(8), one Co(4), and one C(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(4), one Co(3), and one C(4) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(8), one Co(4), and one C(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(6), one Co(3), and one C(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(1), one Co(4), and one C(6) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Na(6), one Na(7), one Co(3), and one C(3) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(7), one Co(4), and one C(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(5), one Na(6), and one S(2) atom. In the twenty-second O site, O(22) is bonded to one Na(1), one Na(2), one Na(5), and one S(2) atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(2), one Co(1), and one C(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(6) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(7), one Co(3), and one C(7) atom. In the twenty-sixth O site, O(26) is bonded to one Na(2), one Na(3), one Na(6), and one S(2) atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), and one S(2) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Na(6), one Co(1), and one C(8) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Na(6), one Co(1), and one C(7) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Na(8), one Co(2), and one C(8) atom. In the thirty-first O site, O(31) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(8), one Co(2), and one C(7) atom. In the thirty-second O site, O(32) is bonded in a 3-coordinate geometry to one Na(3), one Co(4), and one C(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Co2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.967
_cell_length_b   9.780
_cell_length_c   9.855
_cell_angle_alpha   119.553
_cell_angle_beta   59.556
_cell_angle_gamma   119.409
_symmetry_Int_Tables_number   1
_cell_volume   682.179
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.908  0.152  0.329  1.0
  Na  Na1  1  0.907  0.153  0.916  1.0
  Na  Na2  1  0.912  0.587  0.338  1.0
  Na  Na3  1  0.651  0.418  0.096  1.0
  Na  Na4  1  0.339  0.160  0.911  1.0
  Na  Na5  1  0.349  0.592  0.916  1.0
  Na  Na6  1  0.094  0.415  0.651  1.0
  Na  Na7  1  0.093  0.830  0.651  1.0
  Co  Co8  1  0.497  0.998  0.004  1.0
  Co  Co9  1  0.502  0.997  0.495  1.0
  Co  Co10  1  0.501  0.503  0.502  1.0
  Co  Co11  1  1.000  0.998  0.496  1.0
  C  C12  1  0.714  0.143  0.715  1.0
  C  C13  1  0.643  0.217  0.285  1.0
  C  C14  1  0.283  0.212  0.645  1.0
  C  C15  1  0.289  0.218  0.288  1.0
  C  C16  1  0.713  0.786  0.712  1.0
  C  C17  1  0.715  0.789  0.360  1.0
  C  C18  1  0.359  0.787  0.717  1.0
  C  C19  1  0.285  0.858  0.288  1.0
  S  S20  1  0.875  0.624  0.874  1.0
  S  S21  1  0.124  0.373  0.123  1.0
  O  O22  1  0.860  0.154  0.690  1.0
  O  O23  1  0.647  0.107  0.316  1.0
  O  O24  1  0.685  0.134  0.597  1.0
  O  O25  1  0.648  0.187  0.138  1.0
  O  O26  1  0.600  0.150  0.862  1.0
  O  O27  1  0.931  0.555  0.935  1.0
  O  O28  1  0.944  0.566  0.688  1.0
  O  O29  1  0.647  0.364  0.393  1.0
  O  O30  1  0.393  0.178  0.645  1.0
  O  O31  1  0.322  0.109  0.140  1.0
  O  O32  1  0.934  0.809  0.937  1.0
  O  O33  1  0.693  0.566  0.935  1.0
  O  O34  1  0.688  0.640  0.349  1.0
  O  O35  1  0.860  0.809  0.602  1.0
  O  O36  1  0.403  0.358  0.321  1.0
  O  O37  1  0.139  0.101  0.650  1.0
  O  O38  1  0.597  0.647  0.683  1.0
  O  O39  1  0.855  0.901  0.361  1.0
  O  O40  1  0.311  0.359  0.650  1.0
  O  O41  1  0.142  0.191  0.397  1.0
  O  O42  1  0.307  0.430  0.057  1.0
  O  O43  1  0.063  0.185  0.060  1.0
  O  O44  1  0.685  0.901  0.855  1.0
  O  O45  1  0.603  0.821  0.363  1.0
  O  O46  1  0.352  0.640  0.607  1.0
  O  O47  1  0.063  0.435  0.059  1.0
  O  O48  1  0.056  0.431  0.308  1.0
  O  O49  1  0.396  0.856  0.140  1.0
  O  O50  1  0.363  0.817  0.858  1.0
  O  O51  1  0.318  0.865  0.401  1.0
  O  O52  1  0.350  0.898  0.689  1.0
  O  O53  1  0.138  0.846  0.318  1.0
[/CIF]
.
The material described by Na4Co2C4SO16 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(18), one O(2), one O(20), one O(22), one O(27), and one O(3) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(1), one O(16), one O(22), one O(23), one O(26), and one O(4) atom. In the third Na site, Na(3) is bonded in a distorted hexagonal planar geometry to one O(13), one O(14), one O(26), one O(27), one O(32), and one O(8) atom. In the fourth Na site, Na(4) is bonded in a distorted hexagonal planar geometry to one O(12), one O(13), one O(15), one O(4), one O(5), and one O(6) atom. In the fifth Na site, Na(5) is bonded to one O(10), one O(21), one O(22), one O(31), one O(5), and one O(9) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(8)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. In the sixth Na site, Na(6) is bonded in a distorted hexagonal planar geometry to one O(17), one O(19), one O(21), one O(26), one O(28), and one O(29) atom. In the seventh Na site, Na(7) is bonded to one O(1), one O(19), one O(20), one O(25), one O(6), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(8)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the eighth Na site, Na(8) is bonded to one O(11), one O(14), one O(16), one O(30), one O(31), and one O(7) atom to form distorted NaO6 octahedra that share  a cornercorner with one Na(5)O6 octahedra,  a cornercorner with one Na(7)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-83°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(23), one O(28), one O(29), one O(4), and one O(5) atom to form CoO6 octahedra that share  an edgeedge with one Na(5)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(24), one O(3), one O(30), one O(31), and one O(9) atom to form CoO6 octahedra that share  an edgeedge with one Na(5)O6 octahedra and  an edgeedge with one Na(8)O6 octahedra. In the third Co site, Co(3) is bonded to one O(13), one O(15), one O(17), one O(19), one O(25), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Na(7)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(14), one O(16), one O(18), one O(20), and one O(32) atom to form CoO6 octahedra that share  an edgeedge with one Na(7)O6 octahedra and  an edgeedge with one Na(8)O6 octahedra. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(8) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(16), one O(19), 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(15), and one O(20) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(14), one O(17), and one O(23) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(13), one O(18), and one O(24) atom. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one O(25), one O(29), and one O(31) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one O(28), one O(30), and one O(32) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(11), one O(12), one O(6), and one O(7) atom to form SO4 tetrahedra that share  an edgeedge with one Na(7)O6 octahedra and  an edgeedge with one Na(8)O6 octahedra. In the second S site, S(2) is bonded to one O(21), one O(22), one O(26), and one O(27) atom to form SO4 tetrahedra that share  an edgeedge with one Na(5)O6 octahedra. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(7), one Co(4), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Co(2), and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Co(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Co(1), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(5), one Co(1), and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(4), one Na(7), and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(7), one Na(8), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(3), one Co(3), and one C(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(5), one Co(2), and one C(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(5), one Co(1), and one C(4) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Na(8) and one S(1) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Na(4) and one S(1) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(4), one Co(3), and one C(6) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(3), one Na(8), one Co(4), and one C(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(4), one Co(3), and one C(4) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(8), one Co(4), and one C(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(6), one Co(3), and one C(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Na(1), one Co(4), and one C(6) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Na(6), one Na(7), one Co(3), and one C(3) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(7), one Co(4), and one C(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(5), one Na(6), and one S(2) atom. In the twenty-second O site, O(22) is bonded to one Na(1), one Na(2), one Na(5), and one S(2) atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Na(2), one Co(1), and one C(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(6) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Na(7), one Co(3), and one C(7) atom. In the twenty-sixth O site, O(26) is bonded to one Na(2), one Na(3), one Na(6), and one S(2) atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), and one S(2) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Na(6), one Co(1), and one C(8) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Na(6), one Co(1), and one C(7) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Na(8), one Co(2), and one C(8) atom. In the thirty-first O site, O(31) is bonded in a distorted rectangular see-saw-like geometry to one Na(5), one Na(8), one Co(2), and one C(7) atom. In the thirty-second O site, O(32) is bonded in a 3-coordinate geometry to one Na(3), one Co(4), and one C(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Co2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.967
_cell_length_b   9.780
_cell_length_c   9.855
_cell_angle_alpha   119.553
_cell_angle_beta   59.556
_cell_angle_gamma   119.409
_symmetry_Int_Tables_number   1
_cell_volume   682.179
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.908  0.152  0.329  1.0
  Na  Na1  1  0.907  0.153  0.916  1.0
  Na  Na2  1  0.912  0.587  0.338  1.0
  Na  Na3  1  0.651  0.418  0.096  1.0
  Na  Na4  1  0.339  0.160  0.911  1.0
  Na  Na5  1  0.349  0.592  0.916  1.0
  Na  Na6  1  0.094  0.415  0.651  1.0
  Na  Na7  1  0.093  0.830  0.651  1.0
  Co  Co8  1  0.497  0.998  0.004  1.0
  Co  Co9  1  0.502  0.997  0.495  1.0
  Co  Co10  1  0.501  0.503  0.502  1.0
  Co  Co11  1  1.000  0.998  0.496  1.0
  C  C12  1  0.714  0.143  0.715  1.0
  C  C13  1  0.643  0.217  0.285  1.0
  C  C14  1  0.283  0.212  0.645  1.0
  C  C15  1  0.289  0.218  0.288  1.0
  C  C16  1  0.713  0.786  0.712  1.0
  C  C17  1  0.715  0.789  0.360  1.0
  C  C18  1  0.359  0.787  0.717  1.0
  C  C19  1  0.285  0.858  0.288  1.0
  S  S20  1  0.875  0.624  0.874  1.0
  S  S21  1  0.124  0.373  0.123  1.0
  O  O22  1  0.860  0.154  0.690  1.0
  O  O23  1  0.647  0.107  0.316  1.0
  O  O24  1  0.685  0.134  0.597  1.0
  O  O25  1  0.648  0.187  0.138  1.0
  O  O26  1  0.600  0.150  0.862  1.0
  O  O27  1  0.931  0.555  0.935  1.0
  O  O28  1  0.944  0.566  0.688  1.0
  O  O29  1  0.647  0.364  0.393  1.0
  O  O30  1  0.393  0.178  0.645  1.0
  O  O31  1  0.322  0.109  0.140  1.0
  O  O32  1  0.934  0.809  0.937  1.0
  O  O33  1  0.693  0.566  0.935  1.0
  O  O34  1  0.688  0.640  0.349  1.0
  O  O35  1  0.860  0.809  0.602  1.0
  O  O36  1  0.403  0.358  0.321  1.0
  O  O37  1  0.139  0.101  0.650  1.0
  O  O38  1  0.597  0.647  0.683  1.0
  O  O39  1  0.855  0.901  0.361  1.0
  O  O40  1  0.311  0.359  0.650  1.0
  O  O41  1  0.142  0.191  0.397  1.0
  O  O42  1  0.307  0.430  0.057  1.0
  O  O43  1  0.063  0.185  0.060  1.0
  O  O44  1  0.685  0.901  0.855  1.0
  O  O45  1  0.603  0.821  0.363  1.0
  O  O46  1  0.352  0.640  0.607  1.0
  O  O47  1  0.063  0.435  0.059  1.0
  O  O48  1  0.056  0.431  0.308  1.0
  O  O49  1  0.396  0.856  0.140  1.0
  O  O50  1  0.363  0.817  0.858  1.0
  O  O51  1  0.318  0.865  0.401  1.0
  O  O52  1  0.350  0.898  0.689  1.0
  O  O53  1  0.138  0.846  0.318  1.0
[/CIF]
.