The crystal structure described by Ca5Y3Ti5Mn3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(13), one O(20), one O(21), one O(23), one O(3), one O(4), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(19), one O(22), one O(24), one O(5), one O(6), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(13), one O(16), one O(17), one O(23), one O(3), one O(4), one O(8), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(15), one O(16), one O(19), one O(20), and one O(8) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(16), one O(19), one O(20), one O(3), and one O(6) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(18), one O(24), one O(5), one O(6), and one O(7) atom. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(18), one O(2), one O(21), one O(22), one O(7), and one O(9) atom. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(18), one O(2), one O(21), one O(22), one O(4), and one O(5) atom. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(16), one O(20), one O(23), one O(3), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. In the second Ti site, Ti(2) is bonded to one O(17), one O(2), one O(21), one O(23), one O(4), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(16), one O(20), one O(3), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(14), one O(15), one O(19), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with four equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(15), one O(19), one O(24), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(18), one O(2), one O(22), one O(24), one O(5), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(18), one O(22), one O(5), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the third Mn site, Mn(3) is bonded to one O(12), one O(13), one O(17), one O(21), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(5), one Ti(1), and one Ti(5) atom. In the second O site, O(2) is bonded to one Y(2), one Y(3), one Ti(2), and one Mn(1) atom to form distorted OY2TiMn trigonal pyramids that share  a cornercorner with one O(23)Ca2Ti2 tetrahedra,  a cornercorner with one O(24)CaYTiMn tetrahedra, and corners with two equivalent O(12)Y2Mn2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Y(3), one Ti(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one Y(1), one Y(3), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(5), one Y(1), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(2), one Y(1), one Y(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Ti(1), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Y(2), one Ti(2), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Y(1), one Ti(4), and one Ti(5) atom. In the eleventh O site, O(11) is bonded to one Ca(4), one Ca(5), one Ti(3), and one Ti(4) atom to form distorted corner-sharing OCa2Ti2 tetrahedra. In the twelfth O site, O(12) is bonded to one Y(2), one Y(3), one Mn(2), and one Mn(3) atom to form distorted OY2Mn2 tetrahedra that share  a cornercorner with one O(14)CaYTiMn tetrahedra and corners with two equivalent O(2)Y2TiMn trigonal pyramids. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ti(3), and one Mn(3) atom. In the fourteenth O site, O(14) is bonded to one Ca(2), one Y(1), one Ti(4), and one Mn(2) atom to form distorted OCaYTiMn tetrahedra that share  a cornercorner with one O(11)Ca2Ti2 tetrahedra,  a cornercorner with one O(12)Y2Mn2 tetrahedra, and corners with two equivalent O(24)CaYTiMn tetrahedra. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(5), one Y(1), one Ti(4), and one Ti(5) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(4), one Ca(5), one Ti(1), and one Ti(3) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Ca(3), one Y(2), one Y(3), one Ti(2), and one Mn(3) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Y(1), one Y(2), one Y(3), one Mn(1), and one Mn(2) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), one Ti(4), and one Ti(5) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), one Ti(1), and one Ti(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ca(1), one Y(2), one Y(3), one Ti(2), and one Mn(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(2), one Y(2), one Y(3), one Mn(1), and one Mn(2) atom. In the twenty-third O site, O(23) is bonded to one Ca(1), one Ca(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OCa2Ti2 tetrahedra. In the twenty-fourth O site, O(24) is bonded to one Ca(2), one Y(1), one Ti(5), and one Mn(1) atom to form distorted OCaYTiMn tetrahedra that share corners with two equivalent O(14)CaYTiMn tetrahedra and  a cornercorner with one O(2)Y2TiMn trigonal pyramid. is represented by the CIF card [CIF]
data_Ca5Y3Ti5Mn3O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.389
_cell_length_b   5.620
_cell_length_c   15.287
_cell_angle_alpha   90.099
_cell_angle_beta   90.162
_cell_angle_gamma   90.487
_symmetry_Int_Tables_number   1
_cell_volume   462.925
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.013  0.051  0.624  1.0
  Ca  Ca1  1  0.013  0.057  0.128  1.0
  Ca  Ca2  1  0.491  0.553  0.624  1.0
  Ca  Ca3  1  0.511  0.454  0.873  1.0
  Ca  Ca4  1  0.991  0.954  0.872  1.0
  Y  Y5  1  0.485  0.568  0.129  1.0
  Y  Y6  1  0.517  0.430  0.374  1.0
  Y  Y7  1  0.980  0.930  0.375  1.0
  Ti  Ti8  1  0.013  0.503  0.748  1.0
  Ti  Ti9  1  0.008  0.497  0.501  1.0
  Ti  Ti10  1  0.514  0.997  0.749  1.0
  Ti  Ti11  1  0.505  0.022  0.001  1.0
  Ti  Ti12  1  0.992  0.516  0.001  1.0
  Mn  Mn13  1  0.002  0.496  0.250  1.0
  Mn  Mn14  1  0.497  0.001  0.250  1.0
  Mn  Mn15  1  0.493  0.995  0.500  1.0
  O  O16  1  0.078  0.521  0.876  1.0
  O  O17  1  0.108  0.532  0.375  1.0
  O  O18  1  0.203  0.788  0.729  1.0
  O  O19  1  0.187  0.799  0.521  1.0
  O  O20  1  0.212  0.807  0.225  1.0
  O  O21  1  0.210  0.781  0.026  1.0
  O  O22  1  0.302  0.318  0.227  1.0
  O  O23  1  0.285  0.293  0.729  1.0
  O  O24  1  0.294  0.317  0.520  1.0
  O  O25  1  0.304  0.294  0.027  1.0
  O  O26  1  0.416  0.022  0.877  1.0
  O  O27  1  0.391  0.030  0.378  1.0
  O  O28  1  0.580  0.974  0.625  1.0
  O  O29  1  0.592  0.966  0.122  1.0
  O  O30  1  0.707  0.700  0.980  1.0
  O  O31  1  0.705  0.715  0.772  1.0
  O  O32  1  0.712  0.688  0.468  1.0
  O  O33  1  0.709  0.685  0.275  1.0
  O  O34  1  0.796  0.202  0.978  1.0
  O  O35  1  0.784  0.210  0.772  1.0
  O  O36  1  0.800  0.202  0.471  1.0
  O  O37  1  0.789  0.187  0.280  1.0
  O  O38  1  0.912  0.474  0.625  1.0
  O  O39  1  0.897  0.470  0.124  1.0
[/CIF]
.
The crystal structure described by Ca5Y3Ti5Mn3O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(13), one O(20), one O(21), one O(23), one O(3), one O(4), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(19), one O(22), one O(24), one O(5), one O(6), and one O(7) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(13), one O(16), one O(17), one O(23), one O(3), one O(4), one O(8), and one O(9) atom. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(15), one O(16), one O(19), one O(20), and one O(8) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(16), one O(19), one O(20), one O(3), and one O(6) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(18), one O(24), one O(5), one O(6), and one O(7) atom. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(18), one O(2), one O(21), one O(22), one O(7), and one O(9) atom. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(12), one O(17), one O(18), one O(2), one O(21), one O(22), one O(4), and one O(5) atom. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(16), one O(20), one O(23), one O(3), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-32°. In the second Ti site, Ti(2) is bonded to one O(17), one O(2), one O(21), one O(23), one O(4), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(16), one O(20), one O(3), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-30°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(11), one O(14), one O(15), one O(19), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with four equivalent Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(15), one O(19), one O(24), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(18), one O(2), one O(22), one O(24), one O(5), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(18), one O(22), one O(5), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. In the third Mn site, Mn(3) is bonded to one O(12), one O(13), one O(17), one O(21), one O(4), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(4), one Ca(5), one Ti(1), and one Ti(5) atom. In the second O site, O(2) is bonded to one Y(2), one Y(3), one Ti(2), and one Mn(1) atom to form distorted OY2TiMn trigonal pyramids that share  a cornercorner with one O(23)Ca2Ti2 tetrahedra,  a cornercorner with one O(24)CaYTiMn tetrahedra, and corners with two equivalent O(12)Y2Mn2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(5), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Y(3), one Ti(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one Y(1), one Y(3), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(5), one Y(1), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(2), one Y(1), one Y(2), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), one Ti(1), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Y(2), one Ti(2), and one Mn(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Y(1), one Ti(4), and one Ti(5) atom. In the eleventh O site, O(11) is bonded to one Ca(4), one Ca(5), one Ti(3), and one Ti(4) atom to form distorted corner-sharing OCa2Ti2 tetrahedra. In the twelfth O site, O(12) is bonded to one Y(2), one Y(3), one Mn(2), and one Mn(3) atom to form distorted OY2Mn2 tetrahedra that share  a cornercorner with one O(14)CaYTiMn tetrahedra and corners with two equivalent O(2)Y2TiMn trigonal pyramids. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Ti(3), and one Mn(3) atom. In the fourteenth O site, O(14) is bonded to one Ca(2), one Y(1), one Ti(4), and one Mn(2) atom to form distorted OCaYTiMn tetrahedra that share  a cornercorner with one O(11)Ca2Ti2 tetrahedra,  a cornercorner with one O(12)Y2Mn2 tetrahedra, and corners with two equivalent O(24)CaYTiMn tetrahedra. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(4), one Ca(5), one Y(1), one Ti(4), and one Ti(5) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(3), one Ca(4), one Ca(5), one Ti(1), and one Ti(3) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Ca(3), one Y(2), one Y(3), one Ti(2), and one Mn(3) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Y(1), one Y(2), one Y(3), one Mn(1), and one Mn(2) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(4), one Ca(5), one Ti(4), and one Ti(5) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(4), one Ca(5), one Ti(1), and one Ti(3) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Ca(1), one Y(2), one Y(3), one Ti(2), and one Mn(3) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Ca(2), one Y(2), one Y(3), one Mn(1), and one Mn(2) atom. In the twenty-third O site, O(23) is bonded to one Ca(1), one Ca(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OCa2Ti2 tetrahedra. In the twenty-fourth O site, O(24) is bonded to one Ca(2), one Y(1), one Ti(5), and one Mn(1) atom to form distorted OCaYTiMn tetrahedra that share corners with two equivalent O(14)CaYTiMn tetrahedra and  a cornercorner with one O(2)Y2TiMn trigonal pyramid. is represented by the CIF card [CIF]
data_Ca5Y3Ti5Mn3O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.389
_cell_length_b   5.620
_cell_length_c   15.287
_cell_angle_alpha   90.099
_cell_angle_beta   90.162
_cell_angle_gamma   90.487
_symmetry_Int_Tables_number   1
_cell_volume   462.925
_cell_formula_units_Z   1
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
  Ca  Ca0  1  0.013  0.051  0.624  1.0
  Ca  Ca1  1  0.013  0.057  0.128  1.0
  Ca  Ca2  1  0.491  0.553  0.624  1.0
  Ca  Ca3  1  0.511  0.454  0.873  1.0
  Ca  Ca4  1  0.991  0.954  0.872  1.0
  Y  Y5  1  0.485  0.568  0.129  1.0
  Y  Y6  1  0.517  0.430  0.374  1.0
  Y  Y7  1  0.980  0.930  0.375  1.0
  Ti  Ti8  1  0.013  0.503  0.748  1.0
  Ti  Ti9  1  0.008  0.497  0.501  1.0
  Ti  Ti10  1  0.514  0.997  0.749  1.0
  Ti  Ti11  1  0.505  0.022  0.001  1.0
  Ti  Ti12  1  0.992  0.516  0.001  1.0
  Mn  Mn13  1  0.002  0.496  0.250  1.0
  Mn  Mn14  1  0.497  0.001  0.250  1.0
  Mn  Mn15  1  0.493  0.995  0.500  1.0
  O  O16  1  0.078  0.521  0.876  1.0
  O  O17  1  0.108  0.532  0.375  1.0
  O  O18  1  0.203  0.788  0.729  1.0
  O  O19  1  0.187  0.799  0.521  1.0
  O  O20  1  0.212  0.807  0.225  1.0
  O  O21  1  0.210  0.781  0.026  1.0
  O  O22  1  0.302  0.318  0.227  1.0
  O  O23  1  0.285  0.293  0.729  1.0
  O  O24  1  0.294  0.317  0.520  1.0
  O  O25  1  0.304  0.294  0.027  1.0
  O  O26  1  0.416  0.022  0.877  1.0
  O  O27  1  0.391  0.030  0.378  1.0
  O  O28  1  0.580  0.974  0.625  1.0
  O  O29  1  0.592  0.966  0.122  1.0
  O  O30  1  0.707  0.700  0.980  1.0
  O  O31  1  0.705  0.715  0.772  1.0
  O  O32  1  0.712  0.688  0.468  1.0
  O  O33  1  0.709  0.685  0.275  1.0
  O  O34  1  0.796  0.202  0.978  1.0
  O  O35  1  0.784  0.210  0.772  1.0
  O  O36  1  0.800  0.202  0.471  1.0
  O  O37  1  0.789  0.187  0.280  1.0
  O  O38  1  0.912  0.474  0.625  1.0
  O  O39  1  0.897  0.470  0.124  1.0
[/CIF]
.