The compound described by MgTi8(NiO3)8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(12), one O(17), one O(22), one O(23), one O(24), and one O(9) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second Ti site, Ti(2) is bonded to one O(11), one O(17), one O(18), one O(2), one O(23), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra,  a faceface with one Ni(3)O6 octahedra, and  a faceface with one Ni(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(19), one O(20), one O(22), and one O(5) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(14), one O(15), one O(21), one O(24), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(11), one O(15), one O(19), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(20), one O(24), one O(3), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(2), one O(21), one O(23), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  a faceface with one Ni(7)O6 octahedra, and  a faceface with one Ni(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. In the eighth Ti site, Ti(8) is bonded to one O(12), one O(16), one O(17), one O(18), one O(22), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(13), one O(16), one O(3), one O(7), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-66°. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(19), one O(22), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the third Ni site, Ni(3) is bonded to one O(11), one O(18), one O(23), one O(4), one O(6), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-66°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the fifth Ni site, Ni(5) is bonded to one O(14), one O(15), one O(17), one O(20), one O(21), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. In the sixth Ni site, Ni(6) is bonded to one O(13), one O(15), one O(18), one O(20), one O(3), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the seventh Ni site, Ni(7) is bonded to one O(14), one O(16), one O(19), one O(2), one O(21), and one O(7) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the eighth Ni site, Ni(8) is bonded to one O(11), one O(14), one O(17), one O(2), one O(23), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Ti(3), one Ti(5), and one Ni(4) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(2)Ti3Ni2 trigonal bipyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid, corners with two equivalent O(4)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(11)Ti2Ni3 trigonal bipyramid, and  an edgeedge with one O(19)Ti2Ni2 trigonal pyramid. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(7), one Ni(7), and one Ni(8) atom to form distorted OTi3Ni2 trigonal bipyramids that share  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid,  an edgeedge with one O(11)Ti2Ni3 trigonal bipyramid,  an edgeedge with one O(14)Ti2Ni3 trigonal bipyramid, and  an edgeedge with one O(16)Ti2Ni2 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourth O site, O(4) is bonded to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(2)Ti3Ni2 trigonal bipyramid,  a cornercorner with one O(9)MgTiNi2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid, corners with two equivalent O(1)Ti3Ni trigonal pyramids, and edges with two equivalent O(11)Ti2Ni3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ti(3), one Ti(6), one Ni(2), and one Ni(4) atom. In the sixth O site, O(6) is bonded to one Ti(4), one Ti(6), one Ni(3), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(9)MgTiNi2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(24)MgTi2Ni trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ti(7), one Ni(1), one Ni(2), and one Ni(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(7), one Ni(1), one Ni(4), and one Ni(8) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Ti(8), one Ni(1), and one Ni(3) atom to form distorted OMgTiNi2 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(24)MgTi2Ni trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(16)Ti2Ni2 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(5), one Ni(2), and one Ni(4) atom. In the eleventh O site, O(11) is bonded to one Ti(2), one Ti(5), one Ni(3), one Ni(4), and one Ni(8) atom to form distorted OTi2Ni3 trigonal bipyramids that share  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(9)MgTiNi2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti3Ni2 trigonal bipyramid,  an edgeedge with one O(1)Ti3Ni trigonal pyramid, and edges with two equivalent O(4)Ti2Ni2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(3), one Ti(8), and one Ni(2) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourteenth O site, O(14) is bonded to one Ti(4), one Ti(7), one Ni(5), one Ni(7), and one Ni(8) atom to form distorted OTi2Ni3 trigonal bipyramids that share  a cornercorner with one O(11)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(2)Ti3Ni2 trigonal bipyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti3Ni2 trigonal bipyramid, and  an edgeedge with one O(24)MgTi2Ni trigonal pyramid. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Ti(4), one Ti(5), one Ni(5), and one Ni(6) atom. In the sixteenth O site, O(16) is bonded to one Ti(1), one Ti(8), one Ni(1), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid,  an edgeedge with one O(2)Ti3Ni2 trigonal bipyramid, and  an edgeedge with one O(9)MgTiNi2 trigonal pyramid. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(2), one Ti(8), one Ni(5), and one Ni(8) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(8), one Ni(3), and one Ni(6) atom. In the nineteenth O site, O(19) is bonded to one Ti(3), one Ti(5), one Ni(2), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(2)Ti3Ni2 trigonal bipyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(6), one Ni(5), and one Ni(6) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Ti(4), one Ti(7), one Ni(5), and one Ni(7) atom. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(3), one Ti(8), and one Ni(2) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(2), one Ti(7), one Ni(3), and one Ni(8) atom. In the twenty-fourth O site, O(24) is bonded to one Mg(1), one Ti(4), one Ti(6), and one Ni(5) atom to form distorted OMgTi2Ni trigonal pyramids that share  a cornercorner with one O(9)MgTiNi2 trigonal pyramid,  an edgeedge with one O(14)Ti2Ni3 trigonal bipyramid, and  an edgeedge with one O(6)Ti2Ni2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi8(NiO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   11.087
_cell_length_c   11.205
_cell_angle_alpha   54.364
_cell_angle_beta   54.307
_cell_angle_gamma   54.346
_symmetry_Int_Tables_number   1
_cell_volume   424.994
_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
  Mg  Mg0  1  0.615  0.810  0.845  1.0
  Ti  Ti1  1  0.349  0.173  0.173  1.0
  Ti  Ti2  1  0.172  0.064  0.600  1.0
  Ti  Ti3  1  0.128  0.572  0.077  1.0
  Ti  Ti4  1  0.122  0.569  0.583  1.0
  Ti  Ti5  1  0.837  0.413  0.447  1.0
  Ti  Ti6  1  0.846  0.416  0.941  1.0
  Ti  Ti7  1  0.842  0.922  0.404  1.0
  Ti  Ti8  1  0.816  0.926  0.938  1.0
  Ni  Ni9  1  0.140  0.066  0.079  1.0
  Ni  Ni10  1  0.335  0.659  0.190  1.0
  Ni  Ni11  1  0.351  0.172  0.693  1.0
  Ni  Ni12  1  0.637  0.319  0.335  1.0
  Ni  Ni13  1  0.341  0.662  0.690  1.0
  Ni  Ni14  1  0.643  0.322  0.833  1.0
  Ni  Ni15  1  0.645  0.805  0.330  1.0
  Ni  Ni16  1  0.993  0.978  0.522  1.0
  O  O17  1  0.059  0.365  0.227  1.0
  O  O18  1  0.415  0.027  0.384  1.0
  O  O19  1  0.724  0.217  0.040  1.0
  O  O20  1  0.223  0.275  0.488  1.0
  O  O21  1  0.557  0.463  0.125  1.0
  O  O22  1  0.043  0.377  0.734  1.0
  O  O23  1  0.043  0.861  0.233  1.0
  O  O24  1  0.923  0.115  0.283  1.0
  O  O25  1  0.459  0.011  0.885  1.0
  O  O26  1  0.427  0.514  0.401  1.0
  O  O27  1  0.774  0.206  0.538  1.0
  O  O28  1  0.753  0.706  0.040  1.0
  O  O29  1  0.225  0.278  0.984  1.0
  O  O30  1  0.214  0.773  0.480  1.0
  O  O31  1  0.555  0.464  0.626  1.0
  O  O32  1  0.553  0.970  0.128  1.0
  O  O33  1  0.073  0.872  0.735  1.0
  O  O34  1  0.944  0.107  0.797  1.0
  O  O35  1  0.937  0.597  0.293  1.0
  O  O36  1  0.426  0.522  0.895  1.0
  O  O37  1  0.753  0.707  0.536  1.0
  O  O38  1  0.203  0.767  0.992  1.0
  O  O39  1  0.574  0.958  0.624  1.0
  O  O40  1  0.937  0.606  0.791  1.0
[/CIF]
.
The compound described by MgTi8(NiO3)8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(12), one O(17), one O(22), one O(23), one O(24), and one O(9) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second Ti site, Ti(2) is bonded to one O(11), one O(17), one O(18), one O(2), one O(23), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra,  a faceface with one Ni(3)O6 octahedra, and  a faceface with one Ni(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-59°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(19), one O(20), one O(22), and one O(5) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-60°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(14), one O(15), one O(21), one O(24), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(11), one O(15), one O(19), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(20), one O(24), one O(3), one O(5), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(2), one O(21), one O(23), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  a faceface with one Ni(7)O6 octahedra, and  a faceface with one Ni(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. In the eighth Ti site, Ti(8) is bonded to one O(12), one O(16), one O(17), one O(18), one O(22), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(5)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra,  a cornercorner with one Ni(7)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(13), one O(16), one O(3), one O(7), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(8)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with two equivalent Ni(7)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-66°. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(19), one O(22), one O(5), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the third Ni site, Ni(3) is bonded to one O(11), one O(18), one O(23), one O(4), one O(6), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-66°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the fifth Ni site, Ni(5) is bonded to one O(14), one O(15), one O(17), one O(20), one O(21), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-60°. In the sixth Ni site, Ni(6) is bonded to one O(13), one O(15), one O(18), one O(20), one O(3), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the seventh Ni site, Ni(7) is bonded to one O(14), one O(16), one O(19), one O(2), one O(21), and one O(7) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(8)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the eighth Ni site, Ni(8) is bonded to one O(11), one O(14), one O(17), one O(2), one O(23), and one O(8) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra,  an edgeedge with one Ni(7)O6 octahedra,  a faceface with one Ti(2)O6 octahedra, and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Ti(3), one Ti(5), and one Ni(4) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(2)Ti3Ni2 trigonal bipyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid, corners with two equivalent O(4)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(11)Ti2Ni3 trigonal bipyramid, and  an edgeedge with one O(19)Ti2Ni2 trigonal pyramid. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(7), one Ni(7), and one Ni(8) atom to form distorted OTi3Ni2 trigonal bipyramids that share  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid,  an edgeedge with one O(11)Ti2Ni3 trigonal bipyramid,  an edgeedge with one O(14)Ti2Ni3 trigonal bipyramid, and  an edgeedge with one O(16)Ti2Ni2 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourth O site, O(4) is bonded to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(2)Ti3Ni2 trigonal bipyramid,  a cornercorner with one O(9)MgTiNi2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid, corners with two equivalent O(1)Ti3Ni trigonal pyramids, and edges with two equivalent O(11)Ti2Ni3 trigonal bipyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Ti(3), one Ti(6), one Ni(2), and one Ni(4) atom. In the sixth O site, O(6) is bonded to one Ti(4), one Ti(6), one Ni(3), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(9)MgTiNi2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(24)MgTi2Ni trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ti(7), one Ni(1), one Ni(2), and one Ni(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(7), one Ni(1), one Ni(4), and one Ni(8) atom. In the ninth O site, O(9) is bonded to one Mg(1), one Ti(8), one Ni(1), and one Ni(3) atom to form distorted OMgTiNi2 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(24)MgTi2Ni trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(16)Ti2Ni2 trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Ti(4), one Ti(5), one Ni(2), and one Ni(4) atom. In the eleventh O site, O(11) is bonded to one Ti(2), one Ti(5), one Ni(3), one Ni(4), and one Ni(8) atom to form distorted OTi2Ni3 trigonal bipyramids that share  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(9)MgTiNi2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti3Ni2 trigonal bipyramid,  an edgeedge with one O(1)Ti3Ni trigonal pyramid, and edges with two equivalent O(4)Ti2Ni2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(3), one Ti(8), and one Ni(2) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourteenth O site, O(14) is bonded to one Ti(4), one Ti(7), one Ni(5), one Ni(7), and one Ni(8) atom to form distorted OTi2Ni3 trigonal bipyramids that share  a cornercorner with one O(11)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(2)Ti3Ni2 trigonal bipyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(2)Ti3Ni2 trigonal bipyramid, and  an edgeedge with one O(24)MgTi2Ni trigonal pyramid. In the fifteenth O site, O(15) is bonded in a distorted rectangular see-saw-like geometry to one Ti(4), one Ti(5), one Ni(5), and one Ni(6) atom. In the sixteenth O site, O(16) is bonded to one Ti(1), one Ti(8), one Ni(1), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(19)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid,  an edgeedge with one O(2)Ti3Ni2 trigonal bipyramid, and  an edgeedge with one O(9)MgTiNi2 trigonal pyramid. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(2), one Ti(8), one Ni(5), and one Ni(8) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(8), one Ni(3), and one Ni(6) atom. In the nineteenth O site, O(19) is bonded to one Ti(3), one Ti(5), one Ni(2), and one Ni(7) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(14)Ti2Ni3 trigonal bipyramid,  a cornercorner with one O(2)Ti3Ni2 trigonal bipyramid,  a cornercorner with one O(16)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(4)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the twentieth O site, O(20) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(6), one Ni(5), and one Ni(6) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Ti(4), one Ti(7), one Ni(5), and one Ni(7) atom. In the twenty-second O site, O(22) is bonded in a distorted see-saw-like geometry to one Mg(1), one Ti(3), one Ti(8), and one Ni(2) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Mg(1), one Ti(2), one Ti(7), one Ni(3), and one Ni(8) atom. In the twenty-fourth O site, O(24) is bonded to one Mg(1), one Ti(4), one Ti(6), and one Ni(5) atom to form distorted OMgTi2Ni trigonal pyramids that share  a cornercorner with one O(9)MgTiNi2 trigonal pyramid,  an edgeedge with one O(14)Ti2Ni3 trigonal bipyramid, and  an edgeedge with one O(6)Ti2Ni2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi8(NiO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   11.087
_cell_length_c   11.205
_cell_angle_alpha   54.364
_cell_angle_beta   54.307
_cell_angle_gamma   54.346
_symmetry_Int_Tables_number   1
_cell_volume   424.994
_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
  Mg  Mg0  1  0.615  0.810  0.845  1.0
  Ti  Ti1  1  0.349  0.173  0.173  1.0
  Ti  Ti2  1  0.172  0.064  0.600  1.0
  Ti  Ti3  1  0.128  0.572  0.077  1.0
  Ti  Ti4  1  0.122  0.569  0.583  1.0
  Ti  Ti5  1  0.837  0.413  0.447  1.0
  Ti  Ti6  1  0.846  0.416  0.941  1.0
  Ti  Ti7  1  0.842  0.922  0.404  1.0
  Ti  Ti8  1  0.816  0.926  0.938  1.0
  Ni  Ni9  1  0.140  0.066  0.079  1.0
  Ni  Ni10  1  0.335  0.659  0.190  1.0
  Ni  Ni11  1  0.351  0.172  0.693  1.0
  Ni  Ni12  1  0.637  0.319  0.335  1.0
  Ni  Ni13  1  0.341  0.662  0.690  1.0
  Ni  Ni14  1  0.643  0.322  0.833  1.0
  Ni  Ni15  1  0.645  0.805  0.330  1.0
  Ni  Ni16  1  0.993  0.978  0.522  1.0
  O  O17  1  0.059  0.365  0.227  1.0
  O  O18  1  0.415  0.027  0.384  1.0
  O  O19  1  0.724  0.217  0.040  1.0
  O  O20  1  0.223  0.275  0.488  1.0
  O  O21  1  0.557  0.463  0.125  1.0
  O  O22  1  0.043  0.377  0.734  1.0
  O  O23  1  0.043  0.861  0.233  1.0
  O  O24  1  0.923  0.115  0.283  1.0
  O  O25  1  0.459  0.011  0.885  1.0
  O  O26  1  0.427  0.514  0.401  1.0
  O  O27  1  0.774  0.206  0.538  1.0
  O  O28  1  0.753  0.706  0.040  1.0
  O  O29  1  0.225  0.278  0.984  1.0
  O  O30  1  0.214  0.773  0.480  1.0
  O  O31  1  0.555  0.464  0.626  1.0
  O  O32  1  0.553  0.970  0.128  1.0
  O  O33  1  0.073  0.872  0.735  1.0
  O  O34  1  0.944  0.107  0.797  1.0
  O  O35  1  0.937  0.597  0.293  1.0
  O  O36  1  0.426  0.522  0.895  1.0
  O  O37  1  0.753  0.707  0.536  1.0
  O  O38  1  0.203  0.767  0.992  1.0
  O  O39  1  0.574  0.958  0.624  1.0
  O  O40  1  0.937  0.606  0.791  1.0
[/CIF]
.