The material structure described by Li2MgCr3(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 Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. 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 Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. Mg(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 MgO6 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 three inequivalent Cr sites. In the first Cr site, Cr(1) 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. 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(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. 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 Mg(1)O6 octahedra,  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 Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-45°. 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 Mg(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. 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 Mg(1)O6 octahedra,  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 Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-44°. 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 Mg(1)O6 octahedra,  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 Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-51°. 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 Mg(1)O6 octahedra,  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 Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-47°. 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 Mg(1)O6 octahedra,  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 Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(1) 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(3) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) 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(3) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(3) 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 T-shaped geometry to one Li(1), one Mg(1), and one S(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Cr(1) 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(3), 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 distorted trigonal planar geometry to one Li(2), one Cr(3), and one S(4) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mg(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(3) 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 Mg(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(1), 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 Mg(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(1) and one S(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MgCr3(SO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.392
_cell_length_b   8.453
_cell_length_c   8.961
_cell_angle_alpha   62.408
_cell_angle_beta   63.208
_cell_angle_gamma   60.402
_symmetry_Int_Tables_number   1
_cell_volume   469.082
_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  0.182  0.765  0.626  1.0
  Li  Li1  1  0.762  0.428  0.624  1.0
  Mg  Mg2  1  0.163  0.157  0.539  1.0
  Cr  Cr3  1  0.846  0.853  0.451  1.0
  Cr  Cr4  1  0.641  0.646  0.068  1.0
  Cr  Cr5  1  0.358  0.344  0.940  1.0
  S  S6  1  0.033  0.467  0.752  1.0
  S  S7  1  0.543  0.256  0.249  1.0
  S  S8  1  0.251  0.946  0.254  1.0
  S  S9  1  0.759  0.032  0.744  1.0
  S  S10  1  0.463  0.755  0.746  1.0
  S  S11  1  0.949  0.547  0.253  1.0
  O  O12  1  0.003  0.346  0.697  1.0
  O  O13  1  0.023  0.659  0.609  1.0
  O  O14  1  0.359  0.282  0.387  1.0
  O  O15  1  0.049  0.968  0.295  1.0
  O  O16  1  0.491  0.695  0.918  1.0
  O  O17  1  0.227  0.382  0.769  1.0
  O  O18  1  0.679  0.053  0.295  1.0
  O  O19  1  0.383  0.753  0.234  1.0
  O  O20  1  0.294  0.096  0.092  1.0
  O  O21  1  0.097  0.517  0.092  1.0
  O  O22  1  0.629  0.386  0.229  1.0
  O  O23  1  0.272  0.958  0.406  1.0
  O  O24  1  0.721  0.019  0.603  1.0
  O  O25  1  0.380  0.629  0.754  1.0
  O  O26  1  0.887  0.497  0.917  1.0
  O  O27  1  0.698  0.896  0.915  1.0
  O  O28  1  0.646  0.231  0.752  1.0
  O  O29  1  0.339  0.955  0.697  1.0
  O  O30  1  0.753  0.630  0.233  1.0
  O  O31  1  0.522  0.298  0.078  1.0
  O  O32  1  0.966  0.996  0.700  1.0
  O  O33  1  0.657  0.713  0.608  1.0
  O  O34  1  0.961  0.365  0.404  1.0
  O  O35  1  0.969  0.684  0.299  1.0
[/CIF]
.
The material structure described by Li2MgCr3(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 Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. 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 Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-71°. Mg(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 MgO6 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 three inequivalent Cr sites. In the first Cr site, Cr(1) 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. 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(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. 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 Mg(1)O6 octahedra,  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 Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-45°. 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 Mg(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra, and  a cornercorner with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-43°. 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 Mg(1)O6 octahedra,  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 Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-44°. 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 Mg(1)O6 octahedra,  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 Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-51°. 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 Mg(1)O6 octahedra,  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 Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 28-47°. 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 Mg(1)O6 octahedra,  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 Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one S(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(1) 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(3) and one S(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) 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(3) and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(3) 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 T-shaped geometry to one Li(1), one Mg(1), and one S(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Cr(1) 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(3), 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 distorted trigonal planar geometry to one Li(2), one Cr(3), and one S(4) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mg(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(3) 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 Mg(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(1), 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 Mg(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(1) and one S(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MgCr3(SO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.392
_cell_length_b   8.453
_cell_length_c   8.961
_cell_angle_alpha   62.408
_cell_angle_beta   63.208
_cell_angle_gamma   60.402
_symmetry_Int_Tables_number   1
_cell_volume   469.082
_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  0.182  0.765  0.626  1.0
  Li  Li1  1  0.762  0.428  0.624  1.0
  Mg  Mg2  1  0.163  0.157  0.539  1.0
  Cr  Cr3  1  0.846  0.853  0.451  1.0
  Cr  Cr4  1  0.641  0.646  0.068  1.0
  Cr  Cr5  1  0.358  0.344  0.940  1.0
  S  S6  1  0.033  0.467  0.752  1.0
  S  S7  1  0.543  0.256  0.249  1.0
  S  S8  1  0.251  0.946  0.254  1.0
  S  S9  1  0.759  0.032  0.744  1.0
  S  S10  1  0.463  0.755  0.746  1.0
  S  S11  1  0.949  0.547  0.253  1.0
  O  O12  1  0.003  0.346  0.697  1.0
  O  O13  1  0.023  0.659  0.609  1.0
  O  O14  1  0.359  0.282  0.387  1.0
  O  O15  1  0.049  0.968  0.295  1.0
  O  O16  1  0.491  0.695  0.918  1.0
  O  O17  1  0.227  0.382  0.769  1.0
  O  O18  1  0.679  0.053  0.295  1.0
  O  O19  1  0.383  0.753  0.234  1.0
  O  O20  1  0.294  0.096  0.092  1.0
  O  O21  1  0.097  0.517  0.092  1.0
  O  O22  1  0.629  0.386  0.229  1.0
  O  O23  1  0.272  0.958  0.406  1.0
  O  O24  1  0.721  0.019  0.603  1.0
  O  O25  1  0.380  0.629  0.754  1.0
  O  O26  1  0.887  0.497  0.917  1.0
  O  O27  1  0.698  0.896  0.915  1.0
  O  O28  1  0.646  0.231  0.752  1.0
  O  O29  1  0.339  0.955  0.697  1.0
  O  O30  1  0.753  0.630  0.233  1.0
  O  O31  1  0.522  0.298  0.078  1.0
  O  O32  1  0.966  0.996  0.700  1.0
  O  O33  1  0.657  0.713  0.608  1.0
  O  O34  1  0.961  0.365  0.404  1.0
  O  O35  1  0.969  0.684  0.299  1.0
[/CIF]
.