The structure described by Li2Cr3Zn(SO4)6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(14), one O(2), and one O(21) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  an edgeedge with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. In the second Li site, Li(2) is bonded to one O(1), one O(17), one O(22), and one O(23) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra, and  an edgeedge with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-70°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(10), one O(14), one O(17), one O(20), one O(6), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one O(11), one O(15), one O(16), one O(19), one O(5), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to one O(13), one O(2), one O(22), one O(24), one O(4), and one O(7) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. Zn(1) is bonded to one O(1), one O(12), one O(18), one O(21), one O(23), and one O(3) atom to form ZnO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(15), one O(2), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-46°. In the second S site, S(2) is bonded to one O(11), one O(20), one O(3), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the third S site, S(3) is bonded to one O(12), one O(4), one O(8), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 23-45°. In the fourth S site, S(4) is bonded to one O(13), one O(16), one O(17), and one O(21) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-52°. In the fifth S site, S(5) is bonded to one O(14), one O(18), one O(22), and one O(5) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-48°. In the sixth S site, S(6) is bonded to one O(10), one O(19), one O(23), and one O(24) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-49°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Zn(1), and one S(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Cr(3), and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(6) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Zn(1), and one S(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one S(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one S(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Li(2), one Cr(1), and one S(4) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(1), one Zn(1), and one S(4) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Li(2), one Cr(3), and one S(5) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Zn(1), and one S(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(6) atom. is represented by the CIF file [CIF]
data_Li2ZnCr3(SO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.382
_cell_length_b   8.417
_cell_length_c   8.956
_cell_angle_alpha   90.942
_cell_angle_beta   116.620
_cell_angle_gamma   119.766
_symmetry_Int_Tables_number   1
_cell_volume   466.482
_cell_formula_units_Z   1
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  0.054  0.233  0.629  1.0
  Li  Li1  1  0.809  0.574  0.626  1.0
  Zn  Zn2  1  0.666  0.839  0.527  1.0
  Cr  Cr3  1  0.297  0.656  0.939  1.0
  Cr  Cr4  1  0.710  0.352  0.066  1.0
  Cr  Cr5  1  0.301  0.147  0.452  1.0
  S  S6  1  0.498  0.533  0.752  1.0
  S  S7  1  0.196  0.742  0.246  1.0
  S  S8  1  0.804  0.054  0.253  1.0
  S  S9  1  0.209  0.967  0.745  1.0
  S  S10  1  0.783  0.245  0.746  1.0
  S  S11  1  0.501  0.451  0.252  1.0
  O  O12  1  0.652  0.652  0.698  1.0
  O  O13  1  0.315  0.340  0.609  1.0
  O  O14  1  0.343  0.703  0.383  1.0
  O  O15  1  0.982  0.030  0.295  1.0
  O  O16  1  0.817  0.309  0.918  1.0
  O  O17  1  0.392  0.621  0.770  1.0
  O  O18  1  0.272  0.948  0.297  1.0
  O  O19  1  0.867  0.248  0.229  1.0
  O  O20  1  0.611  0.902  0.093  1.0
  O  O21  1  0.384  0.484  0.092  1.0
  O  O22  1  0.978  0.617  0.222  1.0
  O  O23  1  0.771  0.050  0.405  1.0
  O  O24  1  0.259  0.977  0.603  1.0
  O  O25  1  0.991  0.367  0.754  1.0
  O  O26  1  0.611  0.501  0.917  1.0
  O  O27  1  0.409  0.100  0.916  1.0
  O  O28  1  0.121  0.767  0.753  1.0
  O  O29  1  0.699  0.041  0.698  1.0
  O  O30  1  0.610  0.363  0.229  1.0
  O  O31  1  0.179  0.703  0.077  1.0
  O  O32  1  0.045  0.009  0.704  1.0
  O  O33  1  0.632  0.290  0.609  1.0
  O  O34  1  0.678  0.635  0.403  1.0
  O  O35  1  0.346  0.317  0.299  1.0
[/CIF]
.
The structure described by Li2Cr3Zn(SO4)6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(14), one O(2), and one O(21) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  an edgeedge with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. In the second Li site, Li(2) is bonded to one O(1), one O(17), one O(22), and one O(23) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra, and  an edgeedge with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-70°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(10), one O(14), one O(17), one O(20), one O(6), and one O(9) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one O(11), one O(15), one O(16), one O(19), one O(5), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the third Cr site, Cr(3) is bonded to one O(13), one O(2), one O(22), one O(24), one O(4), and one O(7) atom to form CrO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. Zn(1) is bonded to one O(1), one O(12), one O(18), one O(21), one O(23), and one O(3) atom to form ZnO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  an edgeedge with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(15), one O(2), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-46°. In the second S site, S(2) is bonded to one O(11), one O(20), one O(3), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the third S site, S(3) is bonded to one O(12), one O(4), one O(8), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 23-45°. In the fourth S site, S(4) is bonded to one O(13), one O(16), one O(17), and one O(21) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-52°. In the fifth S site, S(5) is bonded to one O(14), one O(18), one O(22), and one O(5) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-48°. In the sixth S site, S(6) is bonded to one O(10), one O(19), one O(23), and one O(24) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Zn(1)O6 octahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-49°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Zn(1), and one S(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Cr(3), and one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(6) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Zn(1), and one S(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one S(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one S(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Li(2), one Cr(1), and one S(4) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(1), one Zn(1), and one S(4) atom. In the twenty-second O site, O(22) is bonded in a trigonal planar geometry to one Li(2), one Cr(3), and one S(5) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Zn(1), and one S(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(6) atom. is represented by the CIF file [CIF]
data_Li2ZnCr3(SO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.382
_cell_length_b   8.417
_cell_length_c   8.956
_cell_angle_alpha   90.942
_cell_angle_beta   116.620
_cell_angle_gamma   119.766
_symmetry_Int_Tables_number   1
_cell_volume   466.482
_cell_formula_units_Z   1
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  0.054  0.233  0.629  1.0
  Li  Li1  1  0.809  0.574  0.626  1.0
  Zn  Zn2  1  0.666  0.839  0.527  1.0
  Cr  Cr3  1  0.297  0.656  0.939  1.0
  Cr  Cr4  1  0.710  0.352  0.066  1.0
  Cr  Cr5  1  0.301  0.147  0.452  1.0
  S  S6  1  0.498  0.533  0.752  1.0
  S  S7  1  0.196  0.742  0.246  1.0
  S  S8  1  0.804  0.054  0.253  1.0
  S  S9  1  0.209  0.967  0.745  1.0
  S  S10  1  0.783  0.245  0.746  1.0
  S  S11  1  0.501  0.451  0.252  1.0
  O  O12  1  0.652  0.652  0.698  1.0
  O  O13  1  0.315  0.340  0.609  1.0
  O  O14  1  0.343  0.703  0.383  1.0
  O  O15  1  0.982  0.030  0.295  1.0
  O  O16  1  0.817  0.309  0.918  1.0
  O  O17  1  0.392  0.621  0.770  1.0
  O  O18  1  0.272  0.948  0.297  1.0
  O  O19  1  0.867  0.248  0.229  1.0
  O  O20  1  0.611  0.902  0.093  1.0
  O  O21  1  0.384  0.484  0.092  1.0
  O  O22  1  0.978  0.617  0.222  1.0
  O  O23  1  0.771  0.050  0.405  1.0
  O  O24  1  0.259  0.977  0.603  1.0
  O  O25  1  0.991  0.367  0.754  1.0
  O  O26  1  0.611  0.501  0.917  1.0
  O  O27  1  0.409  0.100  0.916  1.0
  O  O28  1  0.121  0.767  0.753  1.0
  O  O29  1  0.699  0.041  0.698  1.0
  O  O30  1  0.610  0.363  0.229  1.0
  O  O31  1  0.179  0.703  0.077  1.0
  O  O32  1  0.045  0.009  0.704  1.0
  O  O33  1  0.632  0.290  0.609  1.0
  O  O34  1  0.678  0.635  0.403  1.0
  O  O35  1  0.346  0.317  0.299  1.0
[/CIF]
.