The material structure described by Zr4Ti(PbO3)5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(11), one O(16), one O(21), one O(26), and one O(6) atom to form distorted ZrO6 octahedra that share corners with three equivalent Zr(6)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-19°. In the second Zr site, Zr(2) is bonded to one O(12), one O(17), one O(2), one O(22), one O(27), and one O(7) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the third Zr site, Zr(3) is bonded to one O(13), one O(18), one O(23), one O(28), one O(3), and one O(8) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the fourth Zr site, Zr(4) is bonded to one O(14), one O(19), one O(24), one O(29), one O(4), and one O(9) atom to form distorted ZrO6 octahedra that share corners with three equivalent Zr(8)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the fifth Zr site, Zr(5) is bonded to one O(10), one O(15), one O(20), one O(25), one O(30), and one O(5) atom to form distorted ZrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the sixth Zr site, Zr(6) is bonded to one O(11), one O(17), one O(2), one O(22), one O(26), and one O(6) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the seventh Zr site, Zr(7) is bonded to one O(12), one O(18), one O(23), one O(27), one O(3), and one O(7) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the eighth Zr site, Zr(8) is bonded to one O(13), one O(19), one O(24), one O(28), one O(4), and one O(8) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(20), one O(25), one O(29), one O(5), and one O(9) atom to form distorted TiO6 octahedra that share corners with three equivalent Zr(4)O6 octahedra and corners with three equivalent Zr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(15), one O(16), one O(21), and one O(30) atom to form distorted TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are ten inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), and one O(15) atom. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(26), and one O(6) atom. In the third Pb site, Pb(3) is bonded in a 4-coordinate geometry to one O(12), one O(27), one O(3), and one O(7) atom. In the fourth Pb site, Pb(4) is bonded in a 4-coordinate geometry to one O(13), one O(28), one O(4), and one O(8) atom. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one O(14), one O(5), and one O(9) atom. In the sixth Pb site, Pb(6) is bonded in a 5-coordinate geometry to one O(17), one O(2), one O(22), one O(27), and one O(6) atom. In the seventh Pb site, Pb(7) is bonded in a 5-coordinate geometry to one O(18), one O(23), one O(28), one O(3), and one O(7) atom. In the eighth Pb site, Pb(8) is bonded in a 3-coordinate geometry to one O(19), one O(24), and one O(29) atom. In the ninth Pb site, Pb(9) is bonded in a 5-coordinate geometry to one O(20), one O(25), one O(30), one O(5), and one O(9) atom. In the tenth Pb site, Pb(10) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(16), one O(21), and one O(26) atom. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), one Pb(1), and one Pb(10) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(6), one Pb(2), and one Pb(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(7), one Pb(3), and one Pb(7) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Zr(4), one Zr(8), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(1), one Pb(5), and one Pb(9) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(6), one Pb(2), and one Pb(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(7), one Pb(3), and one Pb(7) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(8), and one Pb(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Zr(4), one Ti(1), one Pb(5), and one Pb(9) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Zr(5), one Ti(2), one Pb(1), and one Pb(10) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(6), and one Pb(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(7), and one Pb(3) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Zr(3), one Zr(8), and one Pb(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Zr(4), one Ti(1), and one Pb(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(2), and one Pb(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(10) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(6), and one Pb(6) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(7), and one Pb(7) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Zr(4), one Zr(8), and one Pb(8) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(1), and one Pb(9) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Zr(1), one Ti(2), and one Pb(10) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(6), and one Pb(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(7), and one Pb(7) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Zr(4), one Zr(8), and one Pb(8) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(1), and one Pb(9) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(6), one Pb(10), and one Pb(2) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(7), one Pb(3), and one Pb(6) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(8), one Pb(4), and one Pb(7) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Zr(4), one Ti(1), and one Pb(8) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(2), and one Pb(9) atom. is represented by the CIF card [CIF]
data_Zr4Ti(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   5.951
_cell_length_c   24.282
_cell_angle_alpha   96.619
_cell_angle_beta   89.984
_cell_angle_gamma   119.622
_symmetry_Int_Tables_number   1
_cell_volume   732.540
_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
  Zr  Zr0  1  0.120  0.940  0.300  1.0
  Zr  Zr1  1  0.520  0.538  0.502  1.0
  Zr  Zr2  1  0.921  0.138  0.704  1.0
  Zr  Zr3  1  0.323  0.740  0.906  1.0
  Zr  Zr4  1  0.722  0.341  0.103  1.0
  Zr  Zr5  1  0.820  0.238  0.401  1.0
  Zr  Zr6  1  0.220  0.838  0.603  1.0
  Zr  Zr7  1  0.620  0.437  0.804  1.0
  Ti  Ti8  1  0.024  0.044  0.004  1.0
  Ti  Ti9  1  0.425  0.645  0.202  1.0
  Pb  Pb10  1  0.105  0.055  0.156  1.0
  Pb  Pb11  1  0.502  0.646  0.355  1.0
  Pb  Pb12  1  0.902  0.246  0.557  1.0
  Pb  Pb13  1  0.302  0.846  0.759  1.0
  Pb  Pb14  1  0.706  0.454  0.960  1.0
  Pb  Pb15  1  0.201  0.946  0.457  1.0
  Pb  Pb16  1  0.602  0.545  0.658  1.0
  Pb  Pb17  1  0.003  0.142  0.862  1.0
  Pb  Pb18  1  0.401  0.744  0.057  1.0
  Pb  Pb19  1  0.799  0.347  0.253  1.0
  O  O20  1  0.281  0.261  0.245  1.0
  O  O21  1  0.684  0.853  0.445  1.0
  O  O22  1  0.085  0.451  0.646  1.0
  O  O23  1  0.481  0.048  0.848  1.0
  O  O24  1  0.879  0.656  0.047  1.0
  O  O25  1  0.436  0.029  0.356  1.0
  O  O26  1  0.837  0.628  0.558  1.0
  O  O27  1  0.239  0.227  0.759  1.0
  O  O28  1  0.650  0.836  0.960  1.0
  O  O29  1  0.045  0.435  0.157  1.0
  O  O30  1  0.922  0.054  0.343  1.0
  O  O31  1  0.320  0.657  0.544  1.0
  O  O32  1  0.719  0.256  0.745  1.0
  O  O33  1  0.123  0.858  0.948  1.0
  O  O34  1  0.525  0.456  0.146  1.0
  O  O35  1  0.754  0.750  0.242  1.0
  O  O36  1  0.179  0.356  0.443  1.0
  O  O37  1  0.581  0.956  0.644  1.0
  O  O38  1  0.979  0.552  0.848  1.0
  O  O39  1  0.354  0.146  0.045  1.0
  O  O40  1  0.257  0.730  0.252  1.0
  O  O41  1  0.649  0.328  0.457  1.0
  O  O42  1  0.048  0.928  0.659  1.0
  O  O43  1  0.445  0.526  0.860  1.0
  O  O44  1  0.855  0.127  0.054  1.0
  O  O45  1  0.918  0.553  0.344  1.0
  O  O46  1  0.313  0.152  0.546  1.0
  O  O47  1  0.714  0.751  0.747  1.0
  O  O48  1  0.118  0.334  0.952  1.0
  O  O49  1  0.519  0.935  0.149  1.0
[/CIF]
.
The material structure described by Zr4Ti(PbO3)5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(1), one O(11), one O(16), one O(21), one O(26), and one O(6) atom to form distorted ZrO6 octahedra that share corners with three equivalent Zr(6)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-19°. In the second Zr site, Zr(2) is bonded to one O(12), one O(17), one O(2), one O(22), one O(27), and one O(7) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the third Zr site, Zr(3) is bonded to one O(13), one O(18), one O(23), one O(28), one O(3), and one O(8) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the fourth Zr site, Zr(4) is bonded to one O(14), one O(19), one O(24), one O(29), one O(4), and one O(9) atom to form distorted ZrO6 octahedra that share corners with three equivalent Zr(8)O6 octahedra and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the fifth Zr site, Zr(5) is bonded to one O(10), one O(15), one O(20), one O(25), one O(30), and one O(5) atom to form distorted ZrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the sixth Zr site, Zr(6) is bonded to one O(11), one O(17), one O(2), one O(22), one O(26), and one O(6) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the seventh Zr site, Zr(7) is bonded to one O(12), one O(18), one O(23), one O(27), one O(3), and one O(7) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. In the eighth Zr site, Zr(8) is bonded to one O(13), one O(19), one O(24), one O(28), one O(4), and one O(8) atom to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 14-21°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(20), one O(25), one O(29), one O(5), and one O(9) atom to form distorted TiO6 octahedra that share corners with three equivalent Zr(4)O6 octahedra and corners with three equivalent Zr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(15), one O(16), one O(21), and one O(30) atom to form distorted TiO6 octahedra that share corners with three equivalent Zr(1)O6 octahedra and corners with three equivalent Zr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are ten inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), and one O(15) atom. In the second Pb site, Pb(2) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(26), and one O(6) atom. In the third Pb site, Pb(3) is bonded in a 4-coordinate geometry to one O(12), one O(27), one O(3), and one O(7) atom. In the fourth Pb site, Pb(4) is bonded in a 4-coordinate geometry to one O(13), one O(28), one O(4), and one O(8) atom. In the fifth Pb site, Pb(5) is bonded in a 3-coordinate geometry to one O(14), one O(5), and one O(9) atom. In the sixth Pb site, Pb(6) is bonded in a 5-coordinate geometry to one O(17), one O(2), one O(22), one O(27), and one O(6) atom. In the seventh Pb site, Pb(7) is bonded in a 5-coordinate geometry to one O(18), one O(23), one O(28), one O(3), and one O(7) atom. In the eighth Pb site, Pb(8) is bonded in a 3-coordinate geometry to one O(19), one O(24), and one O(29) atom. In the ninth Pb site, Pb(9) is bonded in a 5-coordinate geometry to one O(20), one O(25), one O(30), one O(5), and one O(9) atom. In the tenth Pb site, Pb(10) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(16), one O(21), and one O(26) atom. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), one Pb(1), and one Pb(10) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(6), one Pb(2), and one Pb(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(7), one Pb(3), and one Pb(7) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Zr(4), one Zr(8), and one Pb(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(1), one Pb(5), and one Pb(9) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(6), one Pb(2), and one Pb(6) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(7), one Pb(3), and one Pb(7) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(8), and one Pb(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Zr(4), one Ti(1), one Pb(5), and one Pb(9) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Zr(5), one Ti(2), one Pb(1), and one Pb(10) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Zr(1), one Zr(6), and one Pb(2) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Zr(2), one Zr(7), and one Pb(3) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Zr(3), one Zr(8), and one Pb(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Zr(4), one Ti(1), and one Pb(5) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(2), and one Pb(1) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Zr(1), one Ti(2), and one Pb(10) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(6), and one Pb(6) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(7), and one Pb(7) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Zr(4), one Zr(8), and one Pb(8) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(1), and one Pb(9) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Zr(1), one Ti(2), and one Pb(10) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Zr(2), one Zr(6), and one Pb(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Zr(3), one Zr(7), and one Pb(7) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Zr(4), one Zr(8), and one Pb(8) atom. In the twenty-fifth O site, O(25) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(1), and one Pb(9) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Zr(1), one Zr(6), one Pb(10), and one Pb(2) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(7), one Pb(3), and one Pb(6) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Zr(3), one Zr(8), one Pb(4), and one Pb(7) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Zr(4), one Ti(1), and one Pb(8) atom. In the thirtieth O site, O(30) is bonded in a 3-coordinate geometry to one Zr(5), one Ti(2), and one Pb(9) atom. is represented by the CIF card [CIF]
data_Zr4Ti(PbO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   5.951
_cell_length_c   24.282
_cell_angle_alpha   96.619
_cell_angle_beta   89.984
_cell_angle_gamma   119.622
_symmetry_Int_Tables_number   1
_cell_volume   732.540
_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
  Zr  Zr0  1  0.120  0.940  0.300  1.0
  Zr  Zr1  1  0.520  0.538  0.502  1.0
  Zr  Zr2  1  0.921  0.138  0.704  1.0
  Zr  Zr3  1  0.323  0.740  0.906  1.0
  Zr  Zr4  1  0.722  0.341  0.103  1.0
  Zr  Zr5  1  0.820  0.238  0.401  1.0
  Zr  Zr6  1  0.220  0.838  0.603  1.0
  Zr  Zr7  1  0.620  0.437  0.804  1.0
  Ti  Ti8  1  0.024  0.044  0.004  1.0
  Ti  Ti9  1  0.425  0.645  0.202  1.0
  Pb  Pb10  1  0.105  0.055  0.156  1.0
  Pb  Pb11  1  0.502  0.646  0.355  1.0
  Pb  Pb12  1  0.902  0.246  0.557  1.0
  Pb  Pb13  1  0.302  0.846  0.759  1.0
  Pb  Pb14  1  0.706  0.454  0.960  1.0
  Pb  Pb15  1  0.201  0.946  0.457  1.0
  Pb  Pb16  1  0.602  0.545  0.658  1.0
  Pb  Pb17  1  0.003  0.142  0.862  1.0
  Pb  Pb18  1  0.401  0.744  0.057  1.0
  Pb  Pb19  1  0.799  0.347  0.253  1.0
  O  O20  1  0.281  0.261  0.245  1.0
  O  O21  1  0.684  0.853  0.445  1.0
  O  O22  1  0.085  0.451  0.646  1.0
  O  O23  1  0.481  0.048  0.848  1.0
  O  O24  1  0.879  0.656  0.047  1.0
  O  O25  1  0.436  0.029  0.356  1.0
  O  O26  1  0.837  0.628  0.558  1.0
  O  O27  1  0.239  0.227  0.759  1.0
  O  O28  1  0.650  0.836  0.960  1.0
  O  O29  1  0.045  0.435  0.157  1.0
  O  O30  1  0.922  0.054  0.343  1.0
  O  O31  1  0.320  0.657  0.544  1.0
  O  O32  1  0.719  0.256  0.745  1.0
  O  O33  1  0.123  0.858  0.948  1.0
  O  O34  1  0.525  0.456  0.146  1.0
  O  O35  1  0.754  0.750  0.242  1.0
  O  O36  1  0.179  0.356  0.443  1.0
  O  O37  1  0.581  0.956  0.644  1.0
  O  O38  1  0.979  0.552  0.848  1.0
  O  O39  1  0.354  0.146  0.045  1.0
  O  O40  1  0.257  0.730  0.252  1.0
  O  O41  1  0.649  0.328  0.457  1.0
  O  O42  1  0.048  0.928  0.659  1.0
  O  O43  1  0.445  0.526  0.860  1.0
  O  O44  1  0.855  0.127  0.054  1.0
  O  O45  1  0.918  0.553  0.344  1.0
  O  O46  1  0.313  0.152  0.546  1.0
  O  O47  1  0.714  0.751  0.747  1.0
  O  O48  1  0.118  0.334  0.952  1.0
  O  O49  1  0.519  0.935  0.149  1.0
[/CIF]
.