The material structure described by LaFe5Bi4O15 crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(18), one O(2), one O(22), one O(27), one O(3), one O(8), and two equivalent O(12) atoms. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(19), one O(23), one O(28), one O(3), one O(4), and two equivalent O(13) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(15), one O(20), one O(25), one O(30), one O(5), and one O(6) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(16), one O(21), one O(26), and one O(7) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the third Fe site, Fe(3) is bonded to one O(12), one O(17), one O(2), one O(22), one O(27), and one O(8) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(18), one O(23), one O(28), one O(3), and one O(9) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(14), one O(19), one O(24), one O(29), and one O(4) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(17), one O(2), one O(22), one O(26), and one O(7) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the seventh Fe site, Fe(7) is bonded to one O(12), one O(18), one O(23), one O(27), one O(3), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the eighth Fe site, Fe(8) is bonded to one O(13), one O(19), one O(24), one O(28), one O(4), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. In the ninth Fe site, Fe(9) is bonded to one O(10), one O(14), one O(20), one O(25), one O(29), and one O(5) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the tenth Fe site, Fe(10) is bonded to one O(1), one O(15), one O(16), one O(21), one O(30), and one O(6) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are eight inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(16), one O(21), one O(26), and one O(6) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(12), one O(17), one O(2), one O(22), one O(27), and one O(7) atom. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(13), one O(18), one O(23), one O(28), one O(3), and one O(8) atom. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(24), one O(29), one O(4), and one O(9) atom. In the fifth Bi site, Bi(5) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(20), one O(25), one O(30), and one O(5) atom. In the sixth Bi site, Bi(6) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(24), one O(29), and one O(5) atom. In the seventh Bi site, Bi(7) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(25), one O(30), and one O(6) atom. In the eighth Bi site, Bi(8) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(21), one O(26), and one O(7) atom. There are thirty inequivalent O sites. In the first O site, O(1) is bonded to one Fe(10), one Fe(2), one Bi(1), and one Bi(7) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one Fe(3), one Fe(6), one Bi(2), and one Bi(8) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one Fe(4), one Fe(7), and one Bi(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one La(2), one Fe(5), one Fe(8), and one Bi(4) atom. In the fifth O site, O(5) is bonded to one Fe(1), one Fe(9), one Bi(5), and one Bi(6) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(10), one Bi(1), and one Bi(7) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(6), one Bi(2), and one Bi(8) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one La(1), one Fe(3), one Fe(7), and one Bi(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(4), one Fe(8), and one Bi(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Fe(5), one Fe(9), one Bi(5), and one Bi(6) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(6), one Bi(1), and one Bi(8) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to two equivalent La(1), one Fe(3), one Fe(7), and one Bi(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to two equivalent La(2), one Fe(4), one Fe(8), and one Bi(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Fe(5), one Fe(9), one Bi(4), and one Bi(6) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(10), one Bi(5), and one Bi(7) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Fe(10), one Fe(2), and one Bi(1) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Fe(3), one Fe(6), and one Bi(2) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one La(1), one Fe(4), one Fe(7), and one Bi(3) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one La(2), one Fe(5), one Fe(8), and one Bi(4) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(9), and one Bi(5) atom. In the twenty-first O site, O(21) is bonded to one Fe(10), one Fe(2), one Bi(1), and one Bi(8) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-second O site, O(22) is bonded in a distorted tetrahedral geometry to one La(1), one Fe(3), one Fe(6), and one Bi(2) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one La(2), one Fe(4), one Fe(7), and one Bi(3) atom. In the twenty-fourth O site, O(24) is bonded to one Fe(5), one Fe(8), one Bi(4), and one Bi(6) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-fifth O site, O(25) is bonded to one Fe(1), one Fe(9), one Bi(5), and one Bi(7) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-sixth O site, O(26) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(6), one Bi(1), and one Bi(8) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one La(1), one Fe(3), one Fe(7), and one Bi(2) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one La(2), one Fe(4), one Fe(8), and one Bi(3) atom. In the twenty-ninth O site, O(29) is bonded in a distorted see-saw-like geometry to one Fe(5), one Fe(9), one Bi(4), and one Bi(6) atom. In the thirtieth O site, O(30) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(10), one Bi(5), and one Bi(7) atom. is represented by the CIF file [CIF]
data_LaFe5Bi4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.705
_cell_length_c   23.257
_cell_angle_alpha   96.599
_cell_angle_beta   89.948
_cell_angle_gamma   119.571
_symmetry_Int_Tables_number   1
_cell_volume   644.577
_cell_formula_units_Z   2
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
  La  La0  1  0.810  0.220  0.400  1.0
  La  La1  1  0.411  0.621  0.202  1.0
  Fe  Fe2  1  0.978  0.101  0.854  1.0
  Fe  Fe3  1  0.578  0.502  0.654  1.0
  Fe  Fe4  1  0.176  0.901  0.453  1.0
  Fe  Fe5  1  0.775  0.297  0.253  1.0
  Fe  Fe6  1  0.377  0.697  0.054  1.0
  Fe  Fe7  1  0.878  0.201  0.555  1.0
  Fe  Fe8  1  0.484  0.614  0.355  1.0
  Fe  Fe9  1  0.084  0.015  0.154  1.0
  Fe  Fe10  1  0.677  0.401  0.954  1.0
  Fe  Fe11  1  0.278  0.801  0.754  1.0
  Bi  Bi12  1  0.887  0.077  0.699  1.0
  Bi  Bi13  1  0.492  0.481  0.499  1.0
  Bi  Bi14  1  0.091  0.883  0.298  1.0
  Bi  Bi15  1  0.685  0.279  0.098  1.0
  Bi  Bi16  1  0.287  0.677  0.899  1.0
  Bi  Bi17  1  0.988  0.977  0.999  1.0
  Bi  Bi18  1  0.588  0.376  0.799  1.0
  Bi  Bi19  1  0.187  0.776  0.598  1.0
  O  O20  1  0.526  0.190  0.711  1.0
  O  O21  1  0.123  0.586  0.510  1.0
  O  O22  1  0.719  0.979  0.308  1.0
  O  O23  1  0.323  0.384  0.109  1.0
  O  O24  1  0.926  0.791  0.911  1.0
  O  O25  1  0.136  0.031  0.790  1.0
  O  O26  1  0.737  0.431  0.591  1.0
  O  O27  1  0.320  0.812  0.391  1.0
  O  O28  1  0.920  0.212  0.190  1.0
  O  O29  1  0.536  0.631  0.990  1.0
  O  O30  1  0.195  0.372  0.621  1.0
  O  O31  1  0.793  0.751  0.421  1.0
  O  O32  1  0.392  0.152  0.221  1.0
  O  O33  1  0.995  0.572  0.020  1.0
  O  O34  1  0.595  0.972  0.820  1.0
  O  O35  1  0.497  0.671  0.721  1.0
  O  O36  1  0.092  0.071  0.520  1.0
  O  O37  1  0.693  0.467  0.320  1.0
  O  O38  1  0.298  0.868  0.121  1.0
  O  O39  1  0.897  0.272  0.921  1.0
  O  O40  1  0.986  0.731  0.690  1.0
  O  O41  1  0.588  0.134  0.490  1.0
  O  O42  1  0.182  0.526  0.291  1.0
  O  O43  1  0.780  0.924  0.091  1.0
  O  O44  1  0.385  0.331  0.890  1.0
  O  O45  1  0.675  0.889  0.611  1.0
  O  O46  1  0.275  0.288  0.411  1.0
  O  O47  1  0.876  0.688  0.211  1.0
  O  O48  1  0.475  0.089  0.011  1.0
  O  O49  1  0.075  0.490  0.811  1.0
[/CIF]
.
The material structure described by LaFe5Bi4O15 crystallizes in the triclinic P1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(18), one O(2), one O(22), one O(27), one O(3), one O(8), and two equivalent O(12) atoms. In the second La site, La(2) is bonded in a 3-coordinate geometry to one O(19), one O(23), one O(28), one O(3), one O(4), and two equivalent O(13) atoms. There are ten inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(15), one O(20), one O(25), one O(30), one O(5), and one O(6) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(16), one O(21), one O(26), and one O(7) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the third Fe site, Fe(3) is bonded to one O(12), one O(17), one O(2), one O(22), one O(27), and one O(8) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(18), one O(23), one O(28), one O(3), and one O(9) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(14), one O(19), one O(24), one O(29), and one O(4) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the sixth Fe site, Fe(6) is bonded to one O(11), one O(17), one O(2), one O(22), one O(26), and one O(7) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. In the seventh Fe site, Fe(7) is bonded to one O(12), one O(18), one O(23), one O(27), one O(3), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the eighth Fe site, Fe(8) is bonded to one O(13), one O(19), one O(24), one O(28), one O(4), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. In the ninth Fe site, Fe(9) is bonded to one O(10), one O(14), one O(20), one O(25), one O(29), and one O(5) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the tenth Fe site, Fe(10) is bonded to one O(1), one O(15), one O(16), one O(21), one O(30), and one O(6) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are eight inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(16), one O(21), one O(26), and one O(6) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(12), one O(17), one O(2), one O(22), one O(27), and one O(7) atom. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(13), one O(18), one O(23), one O(28), one O(3), and one O(8) atom. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(24), one O(29), one O(4), and one O(9) atom. In the fifth Bi site, Bi(5) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(20), one O(25), one O(30), and one O(5) atom. In the sixth Bi site, Bi(6) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(24), one O(29), and one O(5) atom. In the seventh Bi site, Bi(7) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(25), one O(30), and one O(6) atom. In the eighth Bi site, Bi(8) is bonded in a 5-coordinate geometry to one O(11), one O(2), one O(21), one O(26), and one O(7) atom. There are thirty inequivalent O sites. In the first O site, O(1) is bonded to one Fe(10), one Fe(2), one Bi(1), and one Bi(7) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one Fe(3), one Fe(6), one Bi(2), and one Bi(8) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one Fe(4), one Fe(7), and one Bi(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one La(2), one Fe(5), one Fe(8), and one Bi(4) atom. In the fifth O site, O(5) is bonded to one Fe(1), one Fe(9), one Bi(5), and one Bi(6) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(10), one Bi(1), and one Bi(7) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(6), one Bi(2), and one Bi(8) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one La(1), one Fe(3), one Fe(7), and one Bi(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(4), one Fe(8), and one Bi(4) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Fe(5), one Fe(9), one Bi(5), and one Bi(6) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Fe(2), one Fe(6), one Bi(1), and one Bi(8) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to two equivalent La(1), one Fe(3), one Fe(7), and one Bi(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to two equivalent La(2), one Fe(4), one Fe(8), and one Bi(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Fe(5), one Fe(9), one Bi(4), and one Bi(6) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(10), one Bi(5), and one Bi(7) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Fe(10), one Fe(2), and one Bi(1) atom. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Fe(3), one Fe(6), and one Bi(2) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one La(1), one Fe(4), one Fe(7), and one Bi(3) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one La(2), one Fe(5), one Fe(8), and one Bi(4) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Fe(1), one Fe(9), and one Bi(5) atom. In the twenty-first O site, O(21) is bonded to one Fe(10), one Fe(2), one Bi(1), and one Bi(8) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-second O site, O(22) is bonded in a distorted tetrahedral geometry to one La(1), one Fe(3), one Fe(6), and one Bi(2) atom. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one La(2), one Fe(4), one Fe(7), and one Bi(3) atom. In the twenty-fourth O site, O(24) is bonded to one Fe(5), one Fe(8), one Bi(4), and one Bi(6) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-fifth O site, O(25) is bonded to one Fe(1), one Fe(9), one Bi(5), and one Bi(7) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the twenty-sixth O site, O(26) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(6), one Bi(1), and one Bi(8) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one La(1), one Fe(3), one Fe(7), and one Bi(2) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one La(2), one Fe(4), one Fe(8), and one Bi(3) atom. In the twenty-ninth O site, O(29) is bonded in a distorted see-saw-like geometry to one Fe(5), one Fe(9), one Bi(4), and one Bi(6) atom. In the thirtieth O site, O(30) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(10), one Bi(5), and one Bi(7) atom. is represented by the CIF file [CIF]
data_LaFe5Bi4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.705
_cell_length_c   23.257
_cell_angle_alpha   96.599
_cell_angle_beta   89.948
_cell_angle_gamma   119.571
_symmetry_Int_Tables_number   1
_cell_volume   644.577
_cell_formula_units_Z   2
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
  La  La0  1  0.810  0.220  0.400  1.0
  La  La1  1  0.411  0.621  0.202  1.0
  Fe  Fe2  1  0.978  0.101  0.854  1.0
  Fe  Fe3  1  0.578  0.502  0.654  1.0
  Fe  Fe4  1  0.176  0.901  0.453  1.0
  Fe  Fe5  1  0.775  0.297  0.253  1.0
  Fe  Fe6  1  0.377  0.697  0.054  1.0
  Fe  Fe7  1  0.878  0.201  0.555  1.0
  Fe  Fe8  1  0.484  0.614  0.355  1.0
  Fe  Fe9  1  0.084  0.015  0.154  1.0
  Fe  Fe10  1  0.677  0.401  0.954  1.0
  Fe  Fe11  1  0.278  0.801  0.754  1.0
  Bi  Bi12  1  0.887  0.077  0.699  1.0
  Bi  Bi13  1  0.492  0.481  0.499  1.0
  Bi  Bi14  1  0.091  0.883  0.298  1.0
  Bi  Bi15  1  0.685  0.279  0.098  1.0
  Bi  Bi16  1  0.287  0.677  0.899  1.0
  Bi  Bi17  1  0.988  0.977  0.999  1.0
  Bi  Bi18  1  0.588  0.376  0.799  1.0
  Bi  Bi19  1  0.187  0.776  0.598  1.0
  O  O20  1  0.526  0.190  0.711  1.0
  O  O21  1  0.123  0.586  0.510  1.0
  O  O22  1  0.719  0.979  0.308  1.0
  O  O23  1  0.323  0.384  0.109  1.0
  O  O24  1  0.926  0.791  0.911  1.0
  O  O25  1  0.136  0.031  0.790  1.0
  O  O26  1  0.737  0.431  0.591  1.0
  O  O27  1  0.320  0.812  0.391  1.0
  O  O28  1  0.920  0.212  0.190  1.0
  O  O29  1  0.536  0.631  0.990  1.0
  O  O30  1  0.195  0.372  0.621  1.0
  O  O31  1  0.793  0.751  0.421  1.0
  O  O32  1  0.392  0.152  0.221  1.0
  O  O33  1  0.995  0.572  0.020  1.0
  O  O34  1  0.595  0.972  0.820  1.0
  O  O35  1  0.497  0.671  0.721  1.0
  O  O36  1  0.092  0.071  0.520  1.0
  O  O37  1  0.693  0.467  0.320  1.0
  O  O38  1  0.298  0.868  0.121  1.0
  O  O39  1  0.897  0.272  0.921  1.0
  O  O40  1  0.986  0.731  0.690  1.0
  O  O41  1  0.588  0.134  0.490  1.0
  O  O42  1  0.182  0.526  0.291  1.0
  O  O43  1  0.780  0.924  0.091  1.0
  O  O44  1  0.385  0.331  0.890  1.0
  O  O45  1  0.675  0.889  0.611  1.0
  O  O46  1  0.275  0.288  0.411  1.0
  O  O47  1  0.876  0.688  0.211  1.0
  O  O48  1  0.475  0.089  0.011  1.0
  O  O49  1  0.075  0.490  0.811  1.0
[/CIF]
.