The structure described by LaFe5Bi4O15 is Ilmenite-derived structured and 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(12), one O(18), one O(22), one O(27), one O(3), and one O(8) atom. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(13), one O(19), one O(23), one O(28), one O(4), and one O(9) atom. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. 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 24-26°. 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 24-28°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. 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 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(29), and one O(5) atom. In the seventh Bi site, Bi(7) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(16), one O(25), one O(30), and one O(6) atom. In the eighth Bi site, Bi(8) is bonded in a 6-coordinate geometry to one O(11), one O(17), 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 in a distorted see-saw-like geometry to one Fe(10), one Fe(2), one Bi(1), and one Bi(7) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to 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 4-coordinate geometry to one La(1), 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 in a distorted see-saw-like geometry to one Fe(1), one Fe(9), one Bi(5), and one Bi(6) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like 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 distorted see-saw-like 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 4-coordinate 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 4-coordinate geometry to one La(2), one Fe(4), one Fe(8), and one Bi(4) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like 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 distorted see-saw-like 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 4-coordinate geometry to one La(1), one Fe(3), one Fe(7), and one Bi(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(2), one Fe(4), one Fe(8), and one Bi(3) atom. In the fourteenth O site, O(14) 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 fifteenth O site, O(15) is bonded in a distorted see-saw-like 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 distorted see-saw-like geometry to one Fe(10), one Fe(2), one Bi(1), and one Bi(7) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(6), one Bi(2), and one Bi(8) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate 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 distorted tetrahedral 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 distorted see-saw-like geometry to one Fe(1), one Fe(9), one Bi(5), and one Bi(6) atom. In the twenty-first O site, O(21) is bonded in a distorted see-saw-like geometry to one Fe(10), one Fe(2), one Bi(1), and one Bi(8) atom. 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 4-coordinate 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 in a 4-coordinate geometry to one Fe(5), one Fe(8), one Bi(4), and one Bi(6) atom. In the twenty-fifth O site, O(25) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(9), one Bi(5), and one Bi(7) atom. 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 Crystallographic Information File (CIF) [CIF]
data_LaFe5Bi4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.707
_cell_length_c   23.257
_cell_angle_alpha   96.546
_cell_angle_beta   90.052
_cell_angle_gamma   119.597
_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  0.190  0.380  0.600  1.0
  La  La1  1  0.589  0.178  0.798  1.0
  Fe  Fe2  1  0.022  0.044  0.146  1.0
  Fe  Fe3  1  0.422  0.844  0.346  1.0
  Fe  Fe4  1  0.822  0.646  0.547  1.0
  Fe  Fe5  1  0.225  0.450  0.747  1.0
  Fe  Fe6  1  0.625  0.248  0.946  1.0
  Fe  Fe7  1  0.123  0.245  0.445  1.0
  Fe  Fe8  1  0.516  0.032  0.645  1.0
  Fe  Fe9  1  0.915  0.832  0.846  1.0
  Fe  Fe10  1  0.322  0.645  0.046  1.0
  Fe  Fe11  1  0.722  0.445  0.246  1.0
  Bi  Bi12  1  0.111  0.225  0.301  1.0
  Bi  Bi13  1  0.513  0.021  0.501  1.0
  Bi  Bi14  1  0.910  0.820  0.702  1.0
  Bi  Bi15  1  0.309  0.623  0.902  1.0
  Bi  Bi16  1  0.712  0.425  0.101  1.0
  Bi  Bi17  1  0.012  0.024  0.001  1.0
  Bi  Bi18  1  0.413  0.825  0.201  1.0
  Bi  Bi19  1  0.812  0.626  0.402  1.0
  O  O20  1  0.625  0.099  0.289  1.0
  O  O21  1  0.027  0.904  0.490  1.0
  O  O22  1  0.432  0.713  0.692  1.0
  O  O23  1  0.830  0.507  0.891  1.0
  O  O24  1  0.225  0.299  0.089  1.0
  O  O25  1  0.315  0.179  0.210  1.0
  O  O26  1  0.715  0.978  0.409  1.0
  O  O27  1  0.117  0.797  0.609  1.0
  O  O28  1  0.517  0.597  0.810  1.0
  O  O29  1  0.915  0.379  0.010  1.0
  O  O30  1  0.202  0.007  0.379  1.0
  O  O31  1  0.621  0.828  0.579  1.0
  O  O32  1  0.020  0.627  0.779  1.0
  O  O33  1  0.402  0.407  0.980  1.0
  O  O34  1  0.803  0.208  0.180  1.0
  O  O35  1  0.105  0.608  0.279  1.0
  O  O36  1  0.502  0.410  0.480  1.0
  O  O37  1  0.906  0.213  0.680  1.0
  O  O38  1  0.308  0.010  0.879  1.0
  O  O39  1  0.705  0.808  0.079  1.0
  O  O40  1  0.565  0.579  0.310  1.0
  O  O41  1  0.964  0.376  0.510  1.0
  O  O42  1  0.365  0.183  0.709  1.0
  O  O43  1  0.765  0.985  0.909  1.0
  O  O44  1  0.164  0.779  0.110  1.0
  O  O45  1  0.174  0.500  0.389  1.0
  O  O46  1  0.576  0.301  0.589  1.0
  O  O47  1  0.978  0.102  0.789  1.0
  O  O48  1  0.375  0.900  0.989  1.0
  O  O49  1  0.774  0.699  0.189  1.0
[/CIF]
.
The structure described by LaFe5Bi4O15 is Ilmenite-derived structured and 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(12), one O(18), one O(22), one O(27), one O(3), and one O(8) atom. In the second La site, La(2) is bonded in a 6-coordinate geometry to one O(13), one O(19), one O(23), one O(28), one O(4), and one O(9) atom. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 24-26°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. 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 24-26°. 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 24-28°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-28°. 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 6-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(29), and one O(5) atom. In the seventh Bi site, Bi(7) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(16), one O(25), one O(30), and one O(6) atom. In the eighth Bi site, Bi(8) is bonded in a 6-coordinate geometry to one O(11), one O(17), 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 in a distorted see-saw-like geometry to one Fe(10), one Fe(2), one Bi(1), and one Bi(7) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to 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 4-coordinate geometry to one La(1), 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 in a distorted see-saw-like geometry to one Fe(1), one Fe(9), one Bi(5), and one Bi(6) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like 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 distorted see-saw-like 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 4-coordinate 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 4-coordinate geometry to one La(2), one Fe(4), one Fe(8), and one Bi(4) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like 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 distorted see-saw-like 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 4-coordinate geometry to one La(1), one Fe(3), one Fe(7), and one Bi(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one La(2), one Fe(4), one Fe(8), and one Bi(3) atom. In the fourteenth O site, O(14) 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 fifteenth O site, O(15) is bonded in a distorted see-saw-like 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 distorted see-saw-like geometry to one Fe(10), one Fe(2), one Bi(1), and one Bi(7) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(6), one Bi(2), and one Bi(8) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate 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 distorted tetrahedral 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 distorted see-saw-like geometry to one Fe(1), one Fe(9), one Bi(5), and one Bi(6) atom. In the twenty-first O site, O(21) is bonded in a distorted see-saw-like geometry to one Fe(10), one Fe(2), one Bi(1), and one Bi(8) atom. 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 4-coordinate 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 in a 4-coordinate geometry to one Fe(5), one Fe(8), one Bi(4), and one Bi(6) atom. In the twenty-fifth O site, O(25) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(9), one Bi(5), and one Bi(7) atom. 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 Crystallographic Information File (CIF) [CIF]
data_LaFe5Bi4O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.707
_cell_length_c   23.257
_cell_angle_alpha   96.546
_cell_angle_beta   90.052
_cell_angle_gamma   119.597
_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  0.190  0.380  0.600  1.0
  La  La1  1  0.589  0.178  0.798  1.0
  Fe  Fe2  1  0.022  0.044  0.146  1.0
  Fe  Fe3  1  0.422  0.844  0.346  1.0
  Fe  Fe4  1  0.822  0.646  0.547  1.0
  Fe  Fe5  1  0.225  0.450  0.747  1.0
  Fe  Fe6  1  0.625  0.248  0.946  1.0
  Fe  Fe7  1  0.123  0.245  0.445  1.0
  Fe  Fe8  1  0.516  0.032  0.645  1.0
  Fe  Fe9  1  0.915  0.832  0.846  1.0
  Fe  Fe10  1  0.322  0.645  0.046  1.0
  Fe  Fe11  1  0.722  0.445  0.246  1.0
  Bi  Bi12  1  0.111  0.225  0.301  1.0
  Bi  Bi13  1  0.513  0.021  0.501  1.0
  Bi  Bi14  1  0.910  0.820  0.702  1.0
  Bi  Bi15  1  0.309  0.623  0.902  1.0
  Bi  Bi16  1  0.712  0.425  0.101  1.0
  Bi  Bi17  1  0.012  0.024  0.001  1.0
  Bi  Bi18  1  0.413  0.825  0.201  1.0
  Bi  Bi19  1  0.812  0.626  0.402  1.0
  O  O20  1  0.625  0.099  0.289  1.0
  O  O21  1  0.027  0.904  0.490  1.0
  O  O22  1  0.432  0.713  0.692  1.0
  O  O23  1  0.830  0.507  0.891  1.0
  O  O24  1  0.225  0.299  0.089  1.0
  O  O25  1  0.315  0.179  0.210  1.0
  O  O26  1  0.715  0.978  0.409  1.0
  O  O27  1  0.117  0.797  0.609  1.0
  O  O28  1  0.517  0.597  0.810  1.0
  O  O29  1  0.915  0.379  0.010  1.0
  O  O30  1  0.202  0.007  0.379  1.0
  O  O31  1  0.621  0.828  0.579  1.0
  O  O32  1  0.020  0.627  0.779  1.0
  O  O33  1  0.402  0.407  0.980  1.0
  O  O34  1  0.803  0.208  0.180  1.0
  O  O35  1  0.105  0.608  0.279  1.0
  O  O36  1  0.502  0.410  0.480  1.0
  O  O37  1  0.906  0.213  0.680  1.0
  O  O38  1  0.308  0.010  0.879  1.0
  O  O39  1  0.705  0.808  0.079  1.0
  O  O40  1  0.565  0.579  0.310  1.0
  O  O41  1  0.964  0.376  0.510  1.0
  O  O42  1  0.365  0.183  0.709  1.0
  O  O43  1  0.765  0.985  0.909  1.0
  O  O44  1  0.164  0.779  0.110  1.0
  O  O45  1  0.174  0.500  0.389  1.0
  O  O46  1  0.576  0.301  0.589  1.0
  O  O47  1  0.978  0.102  0.789  1.0
  O  O48  1  0.375  0.900  0.989  1.0
  O  O49  1  0.774  0.699  0.189  1.0
[/CIF]
.