The structure described by BaTa2O6 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(14), one O(2), one O(23), one O(5), one O(6), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(15), one O(24), one O(25), one O(3), one O(36), one O(7), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(16), one O(30), one O(31), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one O(13), one O(20), one O(32), one O(33), one O(7), and one O(9) atom. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(2), one O(22), one O(23), one O(28), and one O(30) atom. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(24), one O(25), one O(27), one O(29), one O(3), one O(32), one O(33), and one O(4) atom. There are twelve inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(16), one O(28), and one O(5) atom. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(17), one O(29), and one O(4) atom. In the third Ta site, Ta(3) is bonded to one O(10), one O(11), one O(14), and one O(26) atom to form corner-sharing TaO4 tetrahedra. In the fourth Ta site, Ta(4) is bonded to one O(12), one O(13), one O(15), and one O(27) atom to form corner-sharing TaO4 tetrahedra. In the fifth Ta site, Ta(5) is bonded to one O(18), one O(19), one O(22), and one O(6) atom to form distorted corner-sharing TaO4 tetrahedra. In the sixth Ta site, Ta(6) is bonded to one O(18), one O(21), one O(23), one O(28), and one O(8) atom to form TaO5 trigonal bipyramids that share  a cornercorner with one Ta(5)O4 tetrahedra and  a cornercorner with one Ta(7)O5 trigonal bipyramid. In the seventh Ta site, Ta(7) is bonded to one O(20), one O(21), one O(25), one O(27), and one O(7) atom to form distorted TaO5 trigonal bipyramids that share  a cornercorner with one Ta(4)O4 tetrahedra,  a cornercorner with one Ta(6)O5 trigonal bipyramid, and  a cornercorner with one Ta(8)O5 trigonal bipyramid. In the eighth Ta site, Ta(8) is bonded to one O(19), one O(20), one O(24), one O(29), and one O(9) atom to form TaO5 trigonal bipyramids that share  a cornercorner with one Ta(5)O4 tetrahedra and  a cornercorner with one Ta(7)O5 trigonal bipyramid. In the ninth Ta site, Ta(9) is bonded to one O(1), one O(2), one O(30), one O(35), and one O(5) atom to form distorted TaO5 trigonal bipyramids that share  a cornercorner with one Ta(10)O4 tetrahedra and  a cornercorner with one Ta(12)O5 trigonal bipyramid. In the tenth Ta site, Ta(10) is bonded to one O(1), one O(26), one O(31), and one O(34) atom to form distorted TaO4 tetrahedra that share  a cornercorner with one Ta(11)O4 tetrahedra,  a cornercorner with one Ta(3)O4 tetrahedra, and  a cornercorner with one Ta(9)O5 trigonal bipyramid. In the eleventh Ta site, Ta(11) is bonded to one O(32), one O(34), one O(36), and one O(4) atom to form TaO4 tetrahedra that share  a cornercorner with one Ta(10)O4 tetrahedra and  a cornercorner with one Ta(12)O5 trigonal bipyramid. In the twelfth Ta site, Ta(12) is bonded to one O(15), one O(3), one O(33), one O(35), and one O(36) atom to form distorted TaO5 trigonal bipyramids that share  a cornercorner with one Ta(11)O4 tetrahedra,  a cornercorner with one Ta(4)O4 tetrahedra, and  a cornercorner with one Ta(9)O5 trigonal bipyramid. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(5), one Ta(10), and one Ta(9) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), and one Ta(9) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one Ta(12) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(6), one Ta(11), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ta(1), and one Ta(9) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ba(1) and one Ta(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Ta(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(3), and one Ta(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Ta(8) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ta(2) and one Ta(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(5), one Ta(1), and one Ta(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ba(4), one Ta(2), and one Ta(4) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1) and one Ta(3) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ba(2), one Ta(12), and one Ta(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Ba(3) and one Ta(1) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Ta(2) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Ta(5) and one Ta(6) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Ta(5) and one Ta(8) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Ta(7), and one Ta(8) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ta(6) and one Ta(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ba(5) and one Ta(5) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(5), and one Ta(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one Ta(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one Ta(7) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to one Ta(10) and one Ta(3) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Ba(6), one Ta(4), and one Ta(7) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Ba(5), one Ta(1), and one Ta(6) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Ba(6), one Ta(2), and one Ta(8) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), and one Ta(9) atom. In the thirty-first O site, O(31) is bonded in a distorted single-bond geometry to one Ba(3) and one Ta(10) atom. In the thirty-second O site, O(32) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(6), and one Ta(11) atom. In the thirty-third O site, O(33) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(6), and one Ta(12) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Ta(10) and one Ta(11) atom. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one Ta(12) and one Ta(9) atom. In the thirty-sixth O site, O(36) is bonded in a 3-coordinate geometry to one Ba(2), one Ta(11), and one Ta(12) atom. is represented by the CIF file [CIF]
data_BaTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.291
_cell_length_b   9.854
_cell_length_c   14.198
_cell_angle_alpha   88.240
_cell_angle_beta   88.083
_cell_angle_gamma   63.335
_symmetry_Int_Tables_number   1
_cell_volume   1160.710
_cell_formula_units_Z   6
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
  Ba  Ba0  1  0.991  0.431  0.737  1.0
  Ba  Ba1  1  0.116  0.417  0.252  1.0
  Ba  Ba2  1  0.373  0.597  0.733  1.0
  Ba  Ba3  1  0.425  0.621  0.244  1.0
  Ba  Ba4  1  0.566  0.946  0.744  1.0
  Ba  Ba5  1  0.650  0.893  0.269  1.0
  Ta  Ta6  1  0.750  0.213  0.629  1.0
  Ta  Ta7  1  0.713  0.202  0.124  1.0
  Ta  Ta8  1  0.730  0.237  0.883  1.0
  Ta  Ta9  1  0.793  0.188  0.367  1.0
  Ta  Ta10  1  0.987  0.765  0.879  1.0
  Ta  Ta11  1  0.961  0.775  0.636  1.0
  Ta  Ta12  1  0.042  0.747  0.378  1.0
  Ta  Ta13  1  0.037  0.763  0.131  1.0
  Ta  Ta14  1  0.209  0.052  0.626  1.0
  Ta  Ta15  1  0.163  0.997  0.891  1.0
  Ta  Ta16  1  0.339  0.041  0.114  1.0
  Ta  Ta17  1  0.236  0.052  0.361  1.0
  O  O18  1  0.182  0.099  0.784  1.0
  O  O19  1  0.319  0.162  0.632  1.0
  O  O20  1  0.349  0.160  0.357  1.0
  O  O21  1  0.468  0.134  0.138  1.0
  O  O22  1  0.963  0.180  0.646  1.0
  O  O23  1  0.095  0.560  0.862  1.0
  O  O24  1  0.232  0.570  0.365  1.0
  O  O25  1  0.136  0.584  0.649  1.0
  O  O26  1  0.226  0.579  0.141  1.0
  O  O27  1  0.611  0.264  0.000  1.0
  O  O28  1  0.642  0.206  0.773  1.0
  O  O29  1  0.714  0.242  0.491  1.0
  O  O30  1  0.654  0.283  0.259  1.0
  O  O31  1  0.770  0.395  0.855  1.0
  O  O32  1  0.982  0.207  0.355  1.0
  O  O33  1  0.633  0.416  0.649  1.0
  O  O34  1  0.862  0.266  0.104  1.0
  O  O35  1  0.026  0.835  0.755  1.0
  O  O36  1  0.059  0.809  0.998  1.0
  O  O37  1  0.091  0.824  0.253  1.0
  O  O38  1  0.022  0.805  0.507  1.0
  O  O39  1  0.774  0.816  0.883  1.0
  O  O40  1  0.807  0.708  0.663  1.0
  O  O41  1  0.896  0.685  0.156  1.0
  O  O42  1  0.900  0.670  0.357  1.0
  O  O43  1  0.930  0.059  0.895  1.0
  O  O44  1  0.844  0.988  0.362  1.0
  O  O45  1  0.773  0.004  0.635  1.0
  O  O46  1  0.835  0.995  0.137  1.0
  O  O47  1  0.354  0.858  0.662  1.0
  O  O48  1  0.302  0.801  0.869  1.0
  O  O49  1  0.465  0.840  0.138  1.0
  O  O50  1  0.394  0.856  0.340  1.0
  O  O51  1  0.241  0.071  0.990  1.0
  O  O52  1  0.190  0.033  0.494  1.0
  O  O53  1  0.189  0.100  0.215  1.0
[/CIF]
.
The structure described by BaTa2O6 crystallizes in the triclinic P1 space group. There are six inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(14), one O(2), one O(23), one O(5), one O(6), and one O(8) atom. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(15), one O(24), one O(25), one O(3), one O(36), one O(7), and one O(9) atom. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(16), one O(30), one O(31), and one O(8) atom. In the fourth Ba site, Ba(4) is bonded in a 6-coordinate geometry to one O(13), one O(20), one O(32), one O(33), one O(7), and one O(9) atom. In the fifth Ba site, Ba(5) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(2), one O(22), one O(23), one O(28), and one O(30) atom. In the sixth Ba site, Ba(6) is bonded in a 8-coordinate geometry to one O(24), one O(25), one O(27), one O(29), one O(3), one O(32), one O(33), and one O(4) atom. There are twelve inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(16), one O(28), and one O(5) atom. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(17), one O(29), and one O(4) atom. In the third Ta site, Ta(3) is bonded to one O(10), one O(11), one O(14), and one O(26) atom to form corner-sharing TaO4 tetrahedra. In the fourth Ta site, Ta(4) is bonded to one O(12), one O(13), one O(15), and one O(27) atom to form corner-sharing TaO4 tetrahedra. In the fifth Ta site, Ta(5) is bonded to one O(18), one O(19), one O(22), and one O(6) atom to form distorted corner-sharing TaO4 tetrahedra. In the sixth Ta site, Ta(6) is bonded to one O(18), one O(21), one O(23), one O(28), and one O(8) atom to form TaO5 trigonal bipyramids that share  a cornercorner with one Ta(5)O4 tetrahedra and  a cornercorner with one Ta(7)O5 trigonal bipyramid. In the seventh Ta site, Ta(7) is bonded to one O(20), one O(21), one O(25), one O(27), and one O(7) atom to form distorted TaO5 trigonal bipyramids that share  a cornercorner with one Ta(4)O4 tetrahedra,  a cornercorner with one Ta(6)O5 trigonal bipyramid, and  a cornercorner with one Ta(8)O5 trigonal bipyramid. In the eighth Ta site, Ta(8) is bonded to one O(19), one O(20), one O(24), one O(29), and one O(9) atom to form TaO5 trigonal bipyramids that share  a cornercorner with one Ta(5)O4 tetrahedra and  a cornercorner with one Ta(7)O5 trigonal bipyramid. In the ninth Ta site, Ta(9) is bonded to one O(1), one O(2), one O(30), one O(35), and one O(5) atom to form distorted TaO5 trigonal bipyramids that share  a cornercorner with one Ta(10)O4 tetrahedra and  a cornercorner with one Ta(12)O5 trigonal bipyramid. In the tenth Ta site, Ta(10) is bonded to one O(1), one O(26), one O(31), and one O(34) atom to form distorted TaO4 tetrahedra that share  a cornercorner with one Ta(11)O4 tetrahedra,  a cornercorner with one Ta(3)O4 tetrahedra, and  a cornercorner with one Ta(9)O5 trigonal bipyramid. In the eleventh Ta site, Ta(11) is bonded to one O(32), one O(34), one O(36), and one O(4) atom to form TaO4 tetrahedra that share  a cornercorner with one Ta(10)O4 tetrahedra and  a cornercorner with one Ta(12)O5 trigonal bipyramid. In the twelfth Ta site, Ta(12) is bonded to one O(15), one O(3), one O(33), one O(35), and one O(36) atom to form distorted TaO5 trigonal bipyramids that share  a cornercorner with one Ta(11)O4 tetrahedra,  a cornercorner with one Ta(4)O4 tetrahedra, and  a cornercorner with one Ta(9)O5 trigonal bipyramid. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(5), one Ta(10), and one Ta(9) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(5), and one Ta(9) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one Ta(12) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(6), one Ta(11), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ta(1), and one Ta(9) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ba(1) and one Ta(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Ta(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(3), and one Ta(6) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Ta(8) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ta(2) and one Ta(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ba(5), one Ta(1), and one Ta(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ba(4), one Ta(2), and one Ta(4) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1) and one Ta(3) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one Ba(2), one Ta(12), and one Ta(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Ba(3) and one Ta(1) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Ta(2) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Ta(5) and one Ta(6) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Ta(5) and one Ta(8) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Ba(4), one Ta(7), and one Ta(8) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ta(6) and one Ta(7) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 120 degrees geometry to one Ba(5) and one Ta(5) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(5), and one Ta(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one Ta(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(6), and one Ta(7) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to one Ta(10) and one Ta(3) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Ba(6), one Ta(4), and one Ta(7) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Ba(5), one Ta(1), and one Ta(6) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Ba(6), one Ta(2), and one Ta(8) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Ba(3), one Ba(5), and one Ta(9) atom. In the thirty-first O site, O(31) is bonded in a distorted single-bond geometry to one Ba(3) and one Ta(10) atom. In the thirty-second O site, O(32) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(6), and one Ta(11) atom. In the thirty-third O site, O(33) is bonded in a distorted single-bond geometry to one Ba(4), one Ba(6), and one Ta(12) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Ta(10) and one Ta(11) atom. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one Ta(12) and one Ta(9) atom. In the thirty-sixth O site, O(36) is bonded in a 3-coordinate geometry to one Ba(2), one Ta(11), and one Ta(12) atom. is represented by the CIF file [CIF]
data_BaTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.291
_cell_length_b   9.854
_cell_length_c   14.198
_cell_angle_alpha   88.240
_cell_angle_beta   88.083
_cell_angle_gamma   63.335
_symmetry_Int_Tables_number   1
_cell_volume   1160.710
_cell_formula_units_Z   6
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
  Ba  Ba0  1  0.991  0.431  0.737  1.0
  Ba  Ba1  1  0.116  0.417  0.252  1.0
  Ba  Ba2  1  0.373  0.597  0.733  1.0
  Ba  Ba3  1  0.425  0.621  0.244  1.0
  Ba  Ba4  1  0.566  0.946  0.744  1.0
  Ba  Ba5  1  0.650  0.893  0.269  1.0
  Ta  Ta6  1  0.750  0.213  0.629  1.0
  Ta  Ta7  1  0.713  0.202  0.124  1.0
  Ta  Ta8  1  0.730  0.237  0.883  1.0
  Ta  Ta9  1  0.793  0.188  0.367  1.0
  Ta  Ta10  1  0.987  0.765  0.879  1.0
  Ta  Ta11  1  0.961  0.775  0.636  1.0
  Ta  Ta12  1  0.042  0.747  0.378  1.0
  Ta  Ta13  1  0.037  0.763  0.131  1.0
  Ta  Ta14  1  0.209  0.052  0.626  1.0
  Ta  Ta15  1  0.163  0.997  0.891  1.0
  Ta  Ta16  1  0.339  0.041  0.114  1.0
  Ta  Ta17  1  0.236  0.052  0.361  1.0
  O  O18  1  0.182  0.099  0.784  1.0
  O  O19  1  0.319  0.162  0.632  1.0
  O  O20  1  0.349  0.160  0.357  1.0
  O  O21  1  0.468  0.134  0.138  1.0
  O  O22  1  0.963  0.180  0.646  1.0
  O  O23  1  0.095  0.560  0.862  1.0
  O  O24  1  0.232  0.570  0.365  1.0
  O  O25  1  0.136  0.584  0.649  1.0
  O  O26  1  0.226  0.579  0.141  1.0
  O  O27  1  0.611  0.264  0.000  1.0
  O  O28  1  0.642  0.206  0.773  1.0
  O  O29  1  0.714  0.242  0.491  1.0
  O  O30  1  0.654  0.283  0.259  1.0
  O  O31  1  0.770  0.395  0.855  1.0
  O  O32  1  0.982  0.207  0.355  1.0
  O  O33  1  0.633  0.416  0.649  1.0
  O  O34  1  0.862  0.266  0.104  1.0
  O  O35  1  0.026  0.835  0.755  1.0
  O  O36  1  0.059  0.809  0.998  1.0
  O  O37  1  0.091  0.824  0.253  1.0
  O  O38  1  0.022  0.805  0.507  1.0
  O  O39  1  0.774  0.816  0.883  1.0
  O  O40  1  0.807  0.708  0.663  1.0
  O  O41  1  0.896  0.685  0.156  1.0
  O  O42  1  0.900  0.670  0.357  1.0
  O  O43  1  0.930  0.059  0.895  1.0
  O  O44  1  0.844  0.988  0.362  1.0
  O  O45  1  0.773  0.004  0.635  1.0
  O  O46  1  0.835  0.995  0.137  1.0
  O  O47  1  0.354  0.858  0.662  1.0
  O  O48  1  0.302  0.801  0.869  1.0
  O  O49  1  0.465  0.840  0.138  1.0
  O  O50  1  0.394  0.856  0.340  1.0
  O  O51  1  0.241  0.071  0.990  1.0
  O  O52  1  0.190  0.033  0.494  1.0
  O  O53  1  0.189  0.100  0.215  1.0
[/CIF]
.