The compound described by Sr2Ca6Mn8O21 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(15), one O(18), one O(2), one O(4), one O(7), one O(8), and one O(9) atom. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(19), one O(2), and one O(4) atom. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(15), one O(18), one O(19), one O(3), one O(6), 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(16), one O(17), one O(2), one O(20), one O(21), one O(7), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(10), one O(17), one O(21), one O(3), one O(5), one O(6), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(13), one O(14), one O(15), one O(18), and one O(19) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(16), one O(17), one O(2), one O(20), and one O(21) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(13), one O(16), one O(20), one O(3), one O(5), and one O(6) atom. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to one O(1), one O(14), one O(16), and one O(7) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(15), one O(17), and one O(8) atom to form corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-36°. In the third Mn site, Mn(3) is bonded to one O(12), one O(14), one O(16), one O(2), one O(3), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra and corners with two equivalent Mn(7)O5 square pyramids. The corner-sharing octahedral tilt angles range from 9-17°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(13), one O(15), one O(17), one O(2), and one O(3) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(8)O5 square pyramids, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-17°. In the fifth Mn site, Mn(5) is bonded to one O(18), one O(20), one O(4), one O(5), and one O(7) atom to form MnO5 square pyramids that share corners with two equivalent Mn(6)O6 octahedra and corners with two equivalent Mn(7)O5 square pyramids. The corner-sharing octahedral tilt angles range from 26-28°. In the sixth Mn site, Mn(6) is bonded to one O(11), one O(19), one O(21), one O(4), one O(5), and one O(8) atom to form corner-sharing MnO6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(18), one O(20), one O(6), and one O(9) atom to form MnO5 square pyramids that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Mn(8)O5 square pyramid, and corners with two equivalent Mn(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 15-18°. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(13), one O(19), one O(21), and one O(6) atom to form MnO5 square pyramids that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and  a cornercorner with one Mn(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 15-34°. There are twenty-one inequivalent O sites. In the first O site, O(1) is bonded to one Ca(4), one Ca(6), one Mn(1), and one Mn(2) atom to form OCa2Mn2 tetrahedra that share  a cornercorner with one O(11)SrCaMn2 tetrahedra,  a cornercorner with one O(7)SrCaMn2 tetrahedra, and  an edgeedge with one O(14)Sr2Ca2Mn2 octahedra. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Ca(2), one Ca(5), one Mn(3), and one Mn(4) atom to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(11)SrCaMn2 tetrahedra, corners with two equivalent O(7)SrCaMn2 tetrahedra, corners with two equivalent O(21)Ca3Mn2 trigonal bipyramids, and  a faceface with one O(14)Sr2Ca2Mn2 octahedra. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Ca(6), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Mn(5), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(6), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(6), one Mn(7), and one Mn(8) atom. In the seventh O site, O(7) is bonded to one Sr(1), one Ca(2), one Mn(1), and one Mn(5) atom to form distorted OSrCaMn2 tetrahedra that share corners with two equivalent O(2)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(1)Ca2Mn2 tetrahedra,  a cornercorner with one O(21)Ca3Mn2 trigonal bipyramid, and  an edgeedge with one O(14)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one Mn(2), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Mn(3), and one Mn(7) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Ca(3), one Mn(4), and one Mn(8) atom. In the eleventh O site, O(11) is bonded to one Sr(2), one Ca(5), one Mn(2), and one Mn(6) atom to form distorted OSrCaMn2 tetrahedra that share  a cornercorner with one O(14)Sr2Ca2Mn2 octahedra, corners with two equivalent O(2)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(1)Ca2Mn2 tetrahedra, and  an edgeedge with one O(21)Ca3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-73°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Sr(2), one Ca(4), one Ca(5), one Ca(6), one Mn(3), and one Mn(7) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Sr(2), one Ca(4), one Ca(5), one Ca(6), one Mn(4), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded to one Sr(1), one Sr(2), one Ca(1), one Ca(4), one Mn(1), and one Mn(3) atom to form distorted OSr2Ca2Mn2 octahedra that share  a cornercorner with one O(11)SrCaMn2 tetrahedra,  an edgeedge with one O(1)Ca2Mn2 tetrahedra,  an edgeedge with one O(7)SrCaMn2 tetrahedra, and  a faceface with one O(2)Sr2Ca2Mn2 octahedra. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(4), one Mn(2), and one Mn(4) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(5), one Ca(6), one Mn(1), and one Mn(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(5), one Mn(2), and one Mn(4) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(4), one Mn(5), and one Mn(7) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Sr(2), one Ca(1), one Ca(4), one Mn(6), and one Mn(8) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(5), one Ca(6), one Mn(5), and one Mn(7) atom. In the twenty-first O site, O(21) is bonded to one Ca(2), one Ca(3), one Ca(5), one Mn(6), and one Mn(8) atom to form distorted OCa3Mn2 trigonal bipyramids that share corners with two equivalent O(2)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(7)SrCaMn2 tetrahedra, and  an edgeedge with one O(11)SrCaMn2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. is represented by the CIF file [CIF]
data_Sr2Ca6Mn8O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.890
_cell_length_b   7.710
_cell_length_c   7.684
_cell_angle_alpha   90.079
_cell_angle_beta   87.770
_cell_angle_gamma   89.820
_symmetry_Int_Tables_number   1
_cell_volume   467.062
_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
  Sr  Sr0  1  0.241  0.242  0.241  1.0
  Sr  Sr1  1  0.764  0.256  0.270  1.0
  Ca  Ca2  1  0.263  0.281  0.731  1.0
  Ca  Ca3  1  0.242  0.729  0.239  1.0
  Ca  Ca4  1  0.265  0.753  0.693  1.0
  Ca  Ca5  1  0.751  0.258  0.754  1.0
  Ca  Ca6  1  0.755  0.735  0.264  1.0
  Ca  Ca7  1  0.744  0.731  0.773  1.0
  Mn  Mn8  1  0.019  0.989  0.968  1.0
  Mn  Mn9  1  0.995  0.001  0.526  1.0
  Mn  Mn10  1  0.002  0.503  0.003  1.0
  Mn  Mn11  1  0.005  0.507  0.502  1.0
  Mn  Mn12  1  0.487  0.991  0.996  1.0
  Mn  Mn13  1  0.511  1.000  0.491  1.0
  Mn  Mn14  1  0.501  0.500  0.987  1.0
  Mn  Mn15  1  0.506  0.506  0.507  1.0
  O  O16  1  0.884  0.990  0.773  1.0
  O  O17  1  0.994  0.488  0.253  1.0
  O  O18  1  0.026  0.533  0.754  1.0
  O  O19  1  0.512  0.057  0.241  1.0
  O  O20  1  0.514  0.939  0.744  1.0
  O  O21  1  0.481  0.549  0.747  1.0
  O  O22  1  0.235  0.965  0.056  1.0
  O  O23  1  0.238  0.033  0.548  1.0
  O  O24  1  0.262  0.509  0.033  1.0
  O  O25  1  0.264  0.471  0.480  1.0
  O  O26  1  0.775  0.976  0.432  1.0
  O  O27  1  0.742  0.469  0.998  1.0
  O  O28  1  0.749  0.540  0.505  1.0
  O  O29  1  0.011  0.235  0.998  1.0
  O  O30  1  0.970  0.256  0.522  1.0
  O  O31  1  0.955  0.760  0.035  1.0
  O  O32  1  0.048  0.757  0.477  1.0
  O  O33  1  0.485  0.244  0.947  1.0
  O  O34  1  0.539  0.258  0.532  1.0
  O  O35  1  0.542  0.745  0.047  1.0
  O  O36  1  0.471  0.744  0.436  1.0
[/CIF]
.
The compound described by Sr2Ca6Mn8O21 crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(15), one O(18), one O(2), one O(4), one O(7), one O(8), and one O(9) atom. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(15), one O(19), one O(2), and one O(4) atom. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(15), one O(18), one O(19), one O(3), one O(6), 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(16), one O(17), one O(2), one O(20), one O(21), one O(7), and one O(9) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(10), one O(17), one O(21), one O(3), one O(5), one O(6), and one O(8) atom. In the fourth Ca site, Ca(4) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(13), one O(14), one O(15), one O(18), and one O(19) atom. In the fifth Ca site, Ca(5) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(16), one O(17), one O(2), one O(20), and one O(21) atom. In the sixth Ca site, Ca(6) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(13), one O(16), one O(20), one O(3), one O(5), and one O(6) atom. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to one O(1), one O(14), one O(16), and one O(7) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(11), one O(15), one O(17), and one O(8) atom to form corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-36°. In the third Mn site, Mn(3) is bonded to one O(12), one O(14), one O(16), one O(2), one O(3), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra and corners with two equivalent Mn(7)O5 square pyramids. The corner-sharing octahedral tilt angles range from 9-17°. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(13), one O(15), one O(17), one O(2), and one O(3) atom to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(8)O5 square pyramids, and corners with two equivalent Mn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-17°. In the fifth Mn site, Mn(5) is bonded to one O(18), one O(20), one O(4), one O(5), and one O(7) atom to form MnO5 square pyramids that share corners with two equivalent Mn(6)O6 octahedra and corners with two equivalent Mn(7)O5 square pyramids. The corner-sharing octahedral tilt angles range from 26-28°. In the sixth Mn site, Mn(6) is bonded to one O(11), one O(19), one O(21), one O(4), one O(5), and one O(8) atom to form corner-sharing MnO6 octahedra. In the seventh Mn site, Mn(7) is bonded to one O(12), one O(18), one O(20), one O(6), and one O(9) atom to form MnO5 square pyramids that share corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Mn(8)O5 square pyramid, and corners with two equivalent Mn(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 15-18°. In the eighth Mn site, Mn(8) is bonded to one O(10), one O(13), one O(19), one O(21), and one O(6) atom to form MnO5 square pyramids that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, and  a cornercorner with one Mn(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 15-34°. There are twenty-one inequivalent O sites. In the first O site, O(1) is bonded to one Ca(4), one Ca(6), one Mn(1), and one Mn(2) atom to form OCa2Mn2 tetrahedra that share  a cornercorner with one O(11)SrCaMn2 tetrahedra,  a cornercorner with one O(7)SrCaMn2 tetrahedra, and  an edgeedge with one O(14)Sr2Ca2Mn2 octahedra. In the second O site, O(2) is bonded to one Sr(1), one Sr(2), one Ca(2), one Ca(5), one Mn(3), and one Mn(4) atom to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(11)SrCaMn2 tetrahedra, corners with two equivalent O(7)SrCaMn2 tetrahedra, corners with two equivalent O(21)Ca3Mn2 trigonal bipyramids, and  a faceface with one O(14)Sr2Ca2Mn2 octahedra. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1), one Ca(3), one Ca(6), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Mn(5), and one Mn(6) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(3), one Ca(6), one Mn(5), and one Mn(6) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one Ca(6), one Mn(7), and one Mn(8) atom. In the seventh O site, O(7) is bonded to one Sr(1), one Ca(2), one Mn(1), and one Mn(5) atom to form distorted OSrCaMn2 tetrahedra that share corners with two equivalent O(2)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(1)Ca2Mn2 tetrahedra,  a cornercorner with one O(21)Ca3Mn2 trigonal bipyramid, and  an edgeedge with one O(14)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(3), one Mn(2), and one Mn(6) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Mn(3), and one Mn(7) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Sr(1), one Ca(1), one Ca(2), one Ca(3), one Mn(4), and one Mn(8) atom. In the eleventh O site, O(11) is bonded to one Sr(2), one Ca(5), one Mn(2), and one Mn(6) atom to form distorted OSrCaMn2 tetrahedra that share  a cornercorner with one O(14)Sr2Ca2Mn2 octahedra, corners with two equivalent O(2)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(1)Ca2Mn2 tetrahedra, and  an edgeedge with one O(21)Ca3Mn2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 53-73°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Sr(2), one Ca(4), one Ca(5), one Ca(6), one Mn(3), and one Mn(7) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Sr(2), one Ca(4), one Ca(5), one Ca(6), one Mn(4), and one Mn(8) atom. In the fourteenth O site, O(14) is bonded to one Sr(1), one Sr(2), one Ca(1), one Ca(4), one Mn(1), and one Mn(3) atom to form distorted OSr2Ca2Mn2 octahedra that share  a cornercorner with one O(11)SrCaMn2 tetrahedra,  an edgeedge with one O(1)Ca2Mn2 tetrahedra,  an edgeedge with one O(7)SrCaMn2 tetrahedra, and  a faceface with one O(2)Sr2Ca2Mn2 octahedra. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Ca(1), one Ca(4), one Mn(2), and one Mn(4) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(5), one Ca(6), one Mn(1), and one Mn(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(5), one Mn(2), and one Mn(4) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Sr(1), one Ca(1), one Ca(4), one Mn(5), and one Mn(7) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Sr(2), one Ca(1), one Ca(4), one Mn(6), and one Mn(8) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(5), one Ca(6), one Mn(5), and one Mn(7) atom. In the twenty-first O site, O(21) is bonded to one Ca(2), one Ca(3), one Ca(5), one Mn(6), and one Mn(8) atom to form distorted OCa3Mn2 trigonal bipyramids that share corners with two equivalent O(2)Sr2Ca2Mn2 octahedra,  a cornercorner with one O(7)SrCaMn2 tetrahedra, and  an edgeedge with one O(11)SrCaMn2 tetrahedra. The corner-sharing octahedral tilt angles range from 50-55°. is represented by the CIF file [CIF]
data_Sr2Ca6Mn8O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.890
_cell_length_b   7.710
_cell_length_c   7.684
_cell_angle_alpha   90.079
_cell_angle_beta   87.770
_cell_angle_gamma   89.820
_symmetry_Int_Tables_number   1
_cell_volume   467.062
_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
  Sr  Sr0  1  0.241  0.242  0.241  1.0
  Sr  Sr1  1  0.764  0.256  0.270  1.0
  Ca  Ca2  1  0.263  0.281  0.731  1.0
  Ca  Ca3  1  0.242  0.729  0.239  1.0
  Ca  Ca4  1  0.265  0.753  0.693  1.0
  Ca  Ca5  1  0.751  0.258  0.754  1.0
  Ca  Ca6  1  0.755  0.735  0.264  1.0
  Ca  Ca7  1  0.744  0.731  0.773  1.0
  Mn  Mn8  1  0.019  0.989  0.968  1.0
  Mn  Mn9  1  0.995  0.001  0.526  1.0
  Mn  Mn10  1  0.002  0.503  0.003  1.0
  Mn  Mn11  1  0.005  0.507  0.502  1.0
  Mn  Mn12  1  0.487  0.991  0.996  1.0
  Mn  Mn13  1  0.511  1.000  0.491  1.0
  Mn  Mn14  1  0.501  0.500  0.987  1.0
  Mn  Mn15  1  0.506  0.506  0.507  1.0
  O  O16  1  0.884  0.990  0.773  1.0
  O  O17  1  0.994  0.488  0.253  1.0
  O  O18  1  0.026  0.533  0.754  1.0
  O  O19  1  0.512  0.057  0.241  1.0
  O  O20  1  0.514  0.939  0.744  1.0
  O  O21  1  0.481  0.549  0.747  1.0
  O  O22  1  0.235  0.965  0.056  1.0
  O  O23  1  0.238  0.033  0.548  1.0
  O  O24  1  0.262  0.509  0.033  1.0
  O  O25  1  0.264  0.471  0.480  1.0
  O  O26  1  0.775  0.976  0.432  1.0
  O  O27  1  0.742  0.469  0.998  1.0
  O  O28  1  0.749  0.540  0.505  1.0
  O  O29  1  0.011  0.235  0.998  1.0
  O  O30  1  0.970  0.256  0.522  1.0
  O  O31  1  0.955  0.760  0.035  1.0
  O  O32  1  0.048  0.757  0.477  1.0
  O  O33  1  0.485  0.244  0.947  1.0
  O  O34  1  0.539  0.258  0.532  1.0
  O  O35  1  0.542  0.745  0.047  1.0
  O  O36  1  0.471  0.744  0.436  1.0
[/CIF]
.