The material described by LiMn2(BO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(17), one O(2), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 trigonal bipyramid,  a cornercorner with one Mn(7)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(16), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(8)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Mn(5)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(24), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(5)O5 trigonal bipyramids, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(15), one O(18), one O(20), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(8)O5 trigonal bipyramid, corners with two equivalent Mn(7)O5 trigonal bipyramids, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(18), one O(21), one O(4), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(7)O5 trigonal bipyramid, and  an edgeedge with one Mn(8)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(12), one O(19), one O(24), one O(5), and one O(7) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(5)O5 trigonal bipyramid, and  an edgeedge with one Mn(8)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(14), one O(2), one O(22), one O(3), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(4)O5 trigonal bipyramid, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(14), one O(2), one O(20), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(7)O5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(12), one O(16), one O(23), and one O(5) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the sixth Mn site, Mn(6) is bonded to one O(11), one O(17), one O(22), one O(23), and one O(3) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(5)O5 trigonal bipyramid. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(13), one O(18), one O(20), and one O(6) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. In the eighth Mn site, Mn(8) is bonded to one O(15), one O(19), one O(21), one O(4), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(20) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(6), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(12), one O(16), and one O(19) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(14), one O(17), and one O(22) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(23), one O(24), and one O(5) atom. 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(1), one Mn(7), and one B(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(3), one Mn(4), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(6), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(8), and one B(4) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(2), one Mn(5), and one B(8) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(7), and one B(3) atom. In the seventh O site, O(7) is bonded to one Li(2), one Mn(2), one Mn(8), and one B(4) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Mn(4), and one B(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one B(4) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Mn(5), one Mn(6), and one B(2) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Mn(2), one Mn(5), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(4), one Mn(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one B(7) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(8), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(5), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(6), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted tetrahedral geometry to one Li(4), one Mn(1), one Mn(7), and one B(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(4), one Mn(4), one Mn(7), and one B(1) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(8), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(6), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Mn(5), one Mn(6), and one B(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(2), and one B(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   5.800
_cell_length_c   16.436
_cell_angle_alpha   99.182
_cell_angle_beta   89.963
_cell_angle_gamma   90.625
_symmetry_Int_Tables_number   1
_cell_volume   498.495
_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  0.170  0.052  0.611  1.0
  Li  Li1  1  0.339  0.186  0.131  1.0
  Li  Li2  1  0.664  0.306  0.364  1.0
  Li  Li3  1  0.668  0.804  0.865  1.0
  Mn  Mn4  1  0.304  0.301  0.959  1.0
  Mn  Mn5  1  0.823  0.023  0.214  1.0
  Mn  Mn6  1  0.695  0.207  0.538  1.0
  Mn  Mn7  1  0.812  0.541  0.709  1.0
  Mn  Mn8  1  0.188  0.462  0.285  1.0
  Mn  Mn9  1  0.310  0.790  0.457  1.0
  Mn  Mn10  1  0.193  0.964  0.787  1.0
  Mn  Mn11  1  0.702  0.698  0.042  1.0
  B  B12  1  0.673  0.043  0.704  1.0
  B  B13  1  0.173  0.293  0.454  1.0
  B  B14  1  0.322  0.468  0.796  1.0
  B  B15  1  0.826  0.203  0.050  1.0
  B  B16  1  0.178  0.793  0.952  1.0
  B  B17  1  0.677  0.532  0.207  1.0
  B  B18  1  0.823  0.712  0.545  1.0
  B  B19  1  0.328  0.962  0.293  1.0
  O  O20  1  0.415  0.033  0.696  1.0
  O  O21  1  0.817  0.170  0.654  1.0
  O  O22  1  0.304  0.173  0.507  1.0
  O  O23  1  0.679  0.355  0.012  1.0
  O  O24  1  0.196  0.108  0.246  1.0
  O  O25  1  0.192  0.297  0.832  1.0
  O  O26  1  0.682  0.043  0.090  1.0
  O  O27  1  0.914  0.278  0.446  1.0
  O  O28  1  0.574  0.497  0.803  1.0
  O  O29  1  0.079  0.212  0.054  1.0
  O  O30  1  0.312  0.421  0.403  1.0
  O  O31  1  0.807  0.412  0.261  1.0
  O  O32  1  0.172  0.620  0.759  1.0
  O  O33  1  0.696  0.540  0.582  1.0
  O  O34  1  0.918  0.778  0.949  1.0
  O  O35  1  0.420  0.498  0.196  1.0
  O  O36  1  0.075  0.744  0.552  1.0
  O  O37  1  0.309  0.937  0.904  1.0
  O  O38  1  0.804  0.672  0.160  1.0
  O  O39  1  0.801  0.925  0.758  1.0
  O  O40  1  0.326  0.664  0.996  1.0
  O  O41  1  0.671  0.862  0.508  1.0
  O  O42  1  0.189  0.798  0.329  1.0
  O  O43  1  0.577  0.991  0.307  1.0
[/CIF]
.
The material described by LiMn2(BO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(17), one O(2), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 trigonal bipyramid,  a cornercorner with one Mn(7)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(16), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(8)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Mn(5)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(24), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(5)O5 trigonal bipyramids, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(15), one O(18), one O(20), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(8)O5 trigonal bipyramid, corners with two equivalent Mn(7)O5 trigonal bipyramids, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(18), one O(21), one O(4), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(7)O5 trigonal bipyramid, and  an edgeedge with one Mn(8)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(12), one O(19), one O(24), one O(5), and one O(7) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(5)O5 trigonal bipyramid, and  an edgeedge with one Mn(8)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(14), one O(2), one O(22), one O(3), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(4)O5 trigonal bipyramid, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(13), one O(14), one O(2), one O(20), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(7)O5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one O(11), one O(12), one O(16), one O(23), and one O(5) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the sixth Mn site, Mn(6) is bonded to one O(11), one O(17), one O(22), one O(23), and one O(3) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(5)O5 trigonal bipyramid. In the seventh Mn site, Mn(7) is bonded to one O(1), one O(13), one O(18), one O(20), and one O(6) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. In the eighth Mn site, Mn(8) is bonded to one O(15), one O(19), one O(21), one O(4), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(20) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(6), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(21) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(12), one O(16), and one O(19) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(14), one O(17), and one O(22) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(23), one O(24), and one O(5) atom. 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(1), one Mn(7), and one B(1) atom. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(3), one Mn(4), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(6), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(8), and one B(4) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(2), one Mn(5), and one B(8) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(7), and one B(3) atom. In the seventh O site, O(7) is bonded to one Li(2), one Mn(2), one Mn(8), and one B(4) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Mn(4), and one B(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one B(4) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Mn(5), one Mn(6), and one B(2) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Mn(2), one Mn(5), and one B(6) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Mn(4), one Mn(7), and one B(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one B(7) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(8), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(5), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(6), and one B(7) atom. In the eighteenth O site, O(18) is bonded in a distorted tetrahedral geometry to one Li(4), one Mn(1), one Mn(7), and one B(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one Mn(8), and one B(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(4), one Mn(4), one Mn(7), and one B(1) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(8), and one B(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(6), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Mn(5), one Mn(6), and one B(8) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(2), and one B(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.297
_cell_length_b   5.800
_cell_length_c   16.436
_cell_angle_alpha   99.182
_cell_angle_beta   89.963
_cell_angle_gamma   90.625
_symmetry_Int_Tables_number   1
_cell_volume   498.495
_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  0.170  0.052  0.611  1.0
  Li  Li1  1  0.339  0.186  0.131  1.0
  Li  Li2  1  0.664  0.306  0.364  1.0
  Li  Li3  1  0.668  0.804  0.865  1.0
  Mn  Mn4  1  0.304  0.301  0.959  1.0
  Mn  Mn5  1  0.823  0.023  0.214  1.0
  Mn  Mn6  1  0.695  0.207  0.538  1.0
  Mn  Mn7  1  0.812  0.541  0.709  1.0
  Mn  Mn8  1  0.188  0.462  0.285  1.0
  Mn  Mn9  1  0.310  0.790  0.457  1.0
  Mn  Mn10  1  0.193  0.964  0.787  1.0
  Mn  Mn11  1  0.702  0.698  0.042  1.0
  B  B12  1  0.673  0.043  0.704  1.0
  B  B13  1  0.173  0.293  0.454  1.0
  B  B14  1  0.322  0.468  0.796  1.0
  B  B15  1  0.826  0.203  0.050  1.0
  B  B16  1  0.178  0.793  0.952  1.0
  B  B17  1  0.677  0.532  0.207  1.0
  B  B18  1  0.823  0.712  0.545  1.0
  B  B19  1  0.328  0.962  0.293  1.0
  O  O20  1  0.415  0.033  0.696  1.0
  O  O21  1  0.817  0.170  0.654  1.0
  O  O22  1  0.304  0.173  0.507  1.0
  O  O23  1  0.679  0.355  0.012  1.0
  O  O24  1  0.196  0.108  0.246  1.0
  O  O25  1  0.192  0.297  0.832  1.0
  O  O26  1  0.682  0.043  0.090  1.0
  O  O27  1  0.914  0.278  0.446  1.0
  O  O28  1  0.574  0.497  0.803  1.0
  O  O29  1  0.079  0.212  0.054  1.0
  O  O30  1  0.312  0.421  0.403  1.0
  O  O31  1  0.807  0.412  0.261  1.0
  O  O32  1  0.172  0.620  0.759  1.0
  O  O33  1  0.696  0.540  0.582  1.0
  O  O34  1  0.918  0.778  0.949  1.0
  O  O35  1  0.420  0.498  0.196  1.0
  O  O36  1  0.075  0.744  0.552  1.0
  O  O37  1  0.309  0.937  0.904  1.0
  O  O38  1  0.804  0.672  0.160  1.0
  O  O39  1  0.801  0.925  0.758  1.0
  O  O40  1  0.326  0.664  0.996  1.0
  O  O41  1  0.671  0.862  0.508  1.0
  O  O42  1  0.189  0.798  0.329  1.0
  O  O43  1  0.577  0.991  0.307  1.0
[/CIF]
.