The structure described by NdTa3O9 crystallizes in the triclinic P1 space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(27), one O(34), one O(35), one O(4), one O(5), one O(6), and one O(8) atom. In the second Nd site, Nd(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(18), one O(19), one O(20), one O(21), one O(6), one O(7), one O(8), and one O(9) atom. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to one O(18), one O(19), one O(20), one O(21), one O(22), one O(23), one O(24), one O(25), one O(30), one O(31), one O(32), and one O(33) atom. In the fourth Nd site, Nd(4) is bonded in a 12-coordinate geometry to one O(14), one O(19), one O(22), one O(23), one O(26), one O(28), one O(30), one O(32), one O(34), one O(35), one O(36), and one O(9) atom. There are twelve inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the second Ta site, Ta(2) is bonded to one O(11), one O(17), one O(2), one O(4), one O(6), and one O(7) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the third Ta site, Ta(3) is bonded to one O(13), one O(26), one O(35), one O(5), one O(8), and one O(9) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. In the fourth Ta site, Ta(4) is bonded to one O(12), one O(34), one O(36), one O(5), one O(6), and one O(9) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the fifth Ta site, Ta(5) is bonded to one O(10), one O(14), one O(15), one O(19), one O(20), and one O(23) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 4-24°. In the sixth Ta site, Ta(6) is bonded to one O(11), one O(15), one O(18), one O(19), one O(22), and one O(28) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 4-24°. In the seventh Ta site, Ta(7) is bonded to one O(13), one O(16), one O(20), one O(21), one O(24), and one O(3) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the eighth Ta site, Ta(8) is bonded to one O(12), one O(16), one O(17), one O(18), one O(21), and one O(25) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the ninth Ta site, Ta(9) is bonded to one O(1), one O(23), one O(26), one O(29), one O(31), and one O(32) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. In the tenth Ta site, Ta(10) is bonded to one O(2), one O(22), one O(29), one O(32), one O(33), and one O(36) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. In the eleventh Ta site, Ta(11) is bonded to one O(14), one O(24), one O(27), one O(30), one O(31), and one O(35) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the twelfth Ta site, Ta(12) is bonded to one O(25), one O(27), one O(28), one O(30), one O(33), and one O(34) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 3-16°. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Ta(1), and one Ta(9) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nd(1), one Ta(10), and one Ta(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Ta(7) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Nd(1), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Nd(1), one Ta(3), and one Ta(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Nd(1), one Nd(2), one Ta(2), and one Ta(4) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Nd(2), one Ta(1), and one Ta(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nd(1), one Nd(2), one Ta(1), and one Ta(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Nd(2), one Nd(4), one Ta(3), and one Ta(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Nd(2), one Ta(1), and one Ta(5) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Nd(2), one Ta(2), and one Ta(6) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Nd(2), one Ta(4), and one Ta(8) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Nd(2), one Ta(3), and one Ta(7) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Nd(4), one Ta(11), and one Ta(5) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Ta(5) and one Ta(6) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Ta(7) and one Ta(8) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one Ta(2) and one Ta(8) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ta(6), and one Ta(8) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Nd(2), one Nd(3), one Nd(4), one Ta(5), and one Ta(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ta(5), and one Ta(7) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ta(7), and one Ta(8) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3), one Nd(4), one Ta(10), and one Ta(6) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3), one Nd(4), one Ta(5), and one Ta(9) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Nd(3), one Ta(11), and one Ta(7) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Nd(3), one Ta(12), and one Ta(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted T-shaped geometry to one Nd(4), one Ta(3), and one Ta(9) atom. In the twenty-seventh O site, O(27) is bonded in a distorted linear geometry to one Nd(1), one Ta(11), and one Ta(12) atom. In the twenty-eighth O site, O(28) is bonded in a distorted linear geometry to one Nd(4), one Ta(12), and one Ta(6) atom. In the twenty-ninth O site, O(29) is bonded in a distorted linear geometry to one Ta(10) and one Ta(9) atom. In the thirtieth O site, O(30) is bonded in a 2-coordinate geometry to one Nd(3), one Nd(4), one Ta(11), and one Ta(12) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Nd(3), one Ta(11), and one Ta(9) atom. In the thirty-second O site, O(32) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3), one Nd(4), one Ta(10), and one Ta(9) atom. In the thirty-third O site, O(33) is bonded in a 3-coordinate geometry to one Nd(3), one Ta(10), and one Ta(12) atom. In the thirty-fourth O site, O(34) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(4), one Ta(12), and one Ta(4) atom. In the thirty-fifth O site, O(35) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(4), one Ta(11), and one Ta(3) atom. In the thirty-sixth O site, O(36) is bonded in a distorted T-shaped geometry to one Nd(4), one Ta(10), and one Ta(4) atom. is represented by the CIF card [CIF]
data_NdTa3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.994
_cell_length_b   8.872
_cell_length_c   7.900
_cell_angle_alpha   90.004
_cell_angle_beta   90.009
_cell_angle_gamma   63.237
_symmetry_Int_Tables_number   1
_cell_volume   750.571
_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
  Nd  Nd0  1  0.029  0.505  1.000  1.0
  Nd  Nd1  1  0.361  0.497  0.500  1.0
  Nd  Nd2  1  0.684  0.501  0.500  1.0
  Nd  Nd3  1  0.856  0.001  0.500  1.0
  Ta  Ta4  1  0.262  0.243  0.252  1.0
  Ta  Ta5  1  0.262  0.243  0.748  1.0
  Ta  Ta6  1  0.097  0.752  0.249  1.0
  Ta  Ta7  1  0.097  0.752  0.751  1.0
  Ta  Ta8  1  0.589  0.246  0.243  1.0
  Ta  Ta9  1  0.589  0.246  0.757  1.0
  Ta  Ta10  1  0.426  0.758  0.244  1.0
  Ta  Ta11  1  0.426  0.758  0.756  1.0
  Ta  Ta12  1  0.929  0.251  0.243  1.0
  Ta  Ta13  1  0.929  0.250  0.757  1.0
  Ta  Ta14  1  0.754  0.755  0.247  1.0
  Ta  Ta15  1  0.754  0.755  0.754  1.0
  O  O16  1  0.078  0.271  0.223  1.0
  O  O17  1  0.078  0.271  0.777  1.0
  O  O18  1  0.336  0.002  0.250  1.0
  O  O19  1  0.243  0.270  1.000  1.0
  O  O20  1  0.078  0.750  0.000  1.0
  O  O21  1  0.156  0.507  0.760  1.0
  O  O22  1  0.243  0.272  0.500  1.0
  O  O23  1  0.156  0.508  0.240  1.0
  O  O24  1  0.074  0.756  0.500  1.0
  O  O25  1  0.409  0.276  0.260  1.0
  O  O26  1  0.409  0.276  0.739  1.0
  O  O27  1  0.261  0.729  0.730  1.0
  O  O28  1  0.261  0.729  0.270  1.0
  O  O29  1  0.666  0.998  0.261  1.0
  O  O30  1  0.592  0.250  1.000  1.0
  O  O31  1  0.421  0.742  0.000  1.0
  O  O32  1  0.336  0.002  0.750  1.0
  O  O33  1  0.505  0.497  0.727  1.0
  O  O34  1  0.566  0.257  0.500  1.0
  O  O35  1  0.505  0.497  0.273  1.0
  O  O36  1  0.421  0.732  0.500  1.0
  O  O37  1  0.749  0.243  0.702  1.0
  O  O38  1  0.749  0.243  0.298  1.0
  O  O39  1  0.591  0.732  0.270  1.0
  O  O40  1  0.591  0.733  0.730  1.0
  O  O41  1  0.993  0.001  0.265  1.0
  O  O42  1  0.763  0.725  0.000  1.0
  O  O43  1  0.667  0.998  0.739  1.0
  O  O44  1  0.903  0.253  0.000  1.0
  O  O45  1  0.753  0.736  0.500  1.0
  O  O46  1  0.825  0.494  0.263  1.0
  O  O47  1  0.916  0.244  0.500  1.0
  O  O48  1  0.825  0.494  0.738  1.0
  O  O49  1  0.916  0.749  0.749  1.0
  O  O50  1  0.916  0.750  0.252  1.0
  O  O51  1  0.993  0.001  0.735  1.0
[/CIF]
.
The structure described by NdTa3O9 crystallizes in the triclinic P1 space group. There are four inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(27), one O(34), one O(35), one O(4), one O(5), one O(6), and one O(8) atom. In the second Nd site, Nd(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(13), one O(18), one O(19), one O(20), one O(21), one O(6), one O(7), one O(8), and one O(9) atom. In the third Nd site, Nd(3) is bonded in a 12-coordinate geometry to one O(18), one O(19), one O(20), one O(21), one O(22), one O(23), one O(24), one O(25), one O(30), one O(31), one O(32), and one O(33) atom. In the fourth Nd site, Nd(4) is bonded in a 12-coordinate geometry to one O(14), one O(19), one O(22), one O(23), one O(26), one O(28), one O(30), one O(32), one O(34), one O(35), one O(36), and one O(9) atom. There are twelve inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the second Ta site, Ta(2) is bonded to one O(11), one O(17), one O(2), one O(4), one O(6), and one O(7) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the third Ta site, Ta(3) is bonded to one O(13), one O(26), one O(35), one O(5), one O(8), and one O(9) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 2-17°. In the fourth Ta site, Ta(4) is bonded to one O(12), one O(34), one O(36), one O(5), one O(6), and one O(9) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the fifth Ta site, Ta(5) is bonded to one O(10), one O(14), one O(15), one O(19), one O(20), and one O(23) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 4-24°. In the sixth Ta site, Ta(6) is bonded to one O(11), one O(15), one O(18), one O(19), one O(22), and one O(28) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 4-24°. In the seventh Ta site, Ta(7) is bonded to one O(13), one O(16), one O(20), one O(21), one O(24), and one O(3) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the eighth Ta site, Ta(8) is bonded to one O(12), one O(16), one O(17), one O(18), one O(21), and one O(25) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the ninth Ta site, Ta(9) is bonded to one O(1), one O(23), one O(26), one O(29), one O(31), and one O(32) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. In the tenth Ta site, Ta(10) is bonded to one O(2), one O(22), one O(29), one O(32), one O(33), and one O(36) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 10-24°. In the eleventh Ta site, Ta(11) is bonded to one O(14), one O(24), one O(27), one O(30), one O(31), and one O(35) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 2-16°. In the twelfth Ta site, Ta(12) is bonded to one O(25), one O(27), one O(28), one O(30), one O(33), and one O(34) atom to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 3-16°. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1), one Ta(1), and one Ta(9) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nd(1), one Ta(10), and one Ta(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Ta(7) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Nd(1), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Nd(1), one Ta(3), and one Ta(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Nd(1), one Nd(2), one Ta(2), and one Ta(4) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Nd(2), one Ta(1), and one Ta(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nd(1), one Nd(2), one Ta(1), and one Ta(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Nd(2), one Nd(4), one Ta(3), and one Ta(4) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Nd(2), one Ta(1), and one Ta(5) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Nd(2), one Ta(2), and one Ta(6) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Nd(2), one Ta(4), and one Ta(8) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Nd(2), one Ta(3), and one Ta(7) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Nd(4), one Ta(11), and one Ta(5) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Ta(5) and one Ta(6) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Ta(7) and one Ta(8) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one Ta(2) and one Ta(8) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ta(6), and one Ta(8) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Nd(2), one Nd(3), one Nd(4), one Ta(5), and one Ta(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ta(5), and one Ta(7) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Nd(2), one Nd(3), one Ta(7), and one Ta(8) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3), one Nd(4), one Ta(10), and one Ta(6) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3), one Nd(4), one Ta(5), and one Ta(9) atom. In the twenty-fourth O site, O(24) is bonded in a distorted T-shaped geometry to one Nd(3), one Ta(11), and one Ta(7) atom. In the twenty-fifth O site, O(25) is bonded in a distorted T-shaped geometry to one Nd(3), one Ta(12), and one Ta(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted T-shaped geometry to one Nd(4), one Ta(3), and one Ta(9) atom. In the twenty-seventh O site, O(27) is bonded in a distorted linear geometry to one Nd(1), one Ta(11), and one Ta(12) atom. In the twenty-eighth O site, O(28) is bonded in a distorted linear geometry to one Nd(4), one Ta(12), and one Ta(6) atom. In the twenty-ninth O site, O(29) is bonded in a distorted linear geometry to one Ta(10) and one Ta(9) atom. In the thirtieth O site, O(30) is bonded in a 2-coordinate geometry to one Nd(3), one Nd(4), one Ta(11), and one Ta(12) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Nd(3), one Ta(11), and one Ta(9) atom. In the thirty-second O site, O(32) is bonded in a distorted rectangular see-saw-like geometry to one Nd(3), one Nd(4), one Ta(10), and one Ta(9) atom. In the thirty-third O site, O(33) is bonded in a 3-coordinate geometry to one Nd(3), one Ta(10), and one Ta(12) atom. In the thirty-fourth O site, O(34) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(4), one Ta(12), and one Ta(4) atom. In the thirty-fifth O site, O(35) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(4), one Ta(11), and one Ta(3) atom. In the thirty-sixth O site, O(36) is bonded in a distorted T-shaped geometry to one Nd(4), one Ta(10), and one Ta(4) atom. is represented by the CIF card [CIF]
data_NdTa3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.994
_cell_length_b   8.872
_cell_length_c   7.900
_cell_angle_alpha   90.004
_cell_angle_beta   90.009
_cell_angle_gamma   63.237
_symmetry_Int_Tables_number   1
_cell_volume   750.571
_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
  Nd  Nd0  1  0.029  0.505  1.000  1.0
  Nd  Nd1  1  0.361  0.497  0.500  1.0
  Nd  Nd2  1  0.684  0.501  0.500  1.0
  Nd  Nd3  1  0.856  0.001  0.500  1.0
  Ta  Ta4  1  0.262  0.243  0.252  1.0
  Ta  Ta5  1  0.262  0.243  0.748  1.0
  Ta  Ta6  1  0.097  0.752  0.249  1.0
  Ta  Ta7  1  0.097  0.752  0.751  1.0
  Ta  Ta8  1  0.589  0.246  0.243  1.0
  Ta  Ta9  1  0.589  0.246  0.757  1.0
  Ta  Ta10  1  0.426  0.758  0.244  1.0
  Ta  Ta11  1  0.426  0.758  0.756  1.0
  Ta  Ta12  1  0.929  0.251  0.243  1.0
  Ta  Ta13  1  0.929  0.250  0.757  1.0
  Ta  Ta14  1  0.754  0.755  0.247  1.0
  Ta  Ta15  1  0.754  0.755  0.754  1.0
  O  O16  1  0.078  0.271  0.223  1.0
  O  O17  1  0.078  0.271  0.777  1.0
  O  O18  1  0.336  0.002  0.250  1.0
  O  O19  1  0.243  0.270  1.000  1.0
  O  O20  1  0.078  0.750  0.000  1.0
  O  O21  1  0.156  0.507  0.760  1.0
  O  O22  1  0.243  0.272  0.500  1.0
  O  O23  1  0.156  0.508  0.240  1.0
  O  O24  1  0.074  0.756  0.500  1.0
  O  O25  1  0.409  0.276  0.260  1.0
  O  O26  1  0.409  0.276  0.739  1.0
  O  O27  1  0.261  0.729  0.730  1.0
  O  O28  1  0.261  0.729  0.270  1.0
  O  O29  1  0.666  0.998  0.261  1.0
  O  O30  1  0.592  0.250  1.000  1.0
  O  O31  1  0.421  0.742  0.000  1.0
  O  O32  1  0.336  0.002  0.750  1.0
  O  O33  1  0.505  0.497  0.727  1.0
  O  O34  1  0.566  0.257  0.500  1.0
  O  O35  1  0.505  0.497  0.273  1.0
  O  O36  1  0.421  0.732  0.500  1.0
  O  O37  1  0.749  0.243  0.702  1.0
  O  O38  1  0.749  0.243  0.298  1.0
  O  O39  1  0.591  0.732  0.270  1.0
  O  O40  1  0.591  0.733  0.730  1.0
  O  O41  1  0.993  0.001  0.265  1.0
  O  O42  1  0.763  0.725  0.000  1.0
  O  O43  1  0.667  0.998  0.739  1.0
  O  O44  1  0.903  0.253  0.000  1.0
  O  O45  1  0.753  0.736  0.500  1.0
  O  O46  1  0.825  0.494  0.263  1.0
  O  O47  1  0.916  0.244  0.500  1.0
  O  O48  1  0.825  0.494  0.738  1.0
  O  O49  1  0.916  0.749  0.749  1.0
  O  O50  1  0.916  0.750  0.252  1.0
  O  O51  1  0.993  0.001  0.735  1.0
[/CIF]
.