The crystal structure described by MgTm4Sm4O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(3), one O(5), and one O(6) atom to form distorted MgO4 trigonal pyramids that share  a cornercorner with one Tm(4)O6 octahedra,  a cornercorner with one Sm(3)O7 pentagonal bipyramid,  a cornercorner with one Sm(1)O5 trigonal bipyramid, corners with two equivalent Tm(3)O5 trigonal bipyramids,  an edgeedge with one Sm(3)O7 pentagonal bipyramid, and  an edgeedge with one Sm(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 16°. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(3), and one O(8) atom. In the second Tm site, Tm(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(4), and one O(9) atom. In the third Tm site, Tm(3) is bonded to one O(10), one O(3), one O(5), one O(7), and one O(8) atom to form distorted TmO5 trigonal bipyramids that share  a cornercorner with one Tm(4)O6 octahedra,  a cornercorner with one Sm(1)O5 trigonal bipyramid, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one Sm(3)O7 pentagonal bipyramid, and  an edgeedge with one Sm(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fourth Tm site, Tm(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TmO6 octahedra that share  a cornercorner with one Tm(3)O5 trigonal bipyramid,  a cornercorner with one Sm(1)O5 trigonal bipyramid,  a cornercorner with one Mg(1)O4 trigonal pyramid, and edges with two equivalent Sm(3)O7 pentagonal bipyramids. There are four inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one O(10), one O(11), one O(12), one O(3), and one O(5) atom to form distorted SmO5 trigonal bipyramids that share  a cornercorner with one Tm(4)O6 octahedra, corners with two equivalent Sm(3)O7 pentagonal bipyramids,  a cornercorner with one Tm(3)O5 trigonal bipyramid,  a cornercorner with one Mg(1)O4 trigonal pyramid,  an edgeedge with one Sm(3)O7 pentagonal bipyramid,  an edgeedge with one Tm(3)O5 trigonal bipyramid, and  an edgeedge with one Mg(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 66°. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the third Sm site, Sm(3) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(9) atom to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent Sm(1)O5 trigonal bipyramids,  a cornercorner with one Mg(1)O4 trigonal pyramid, edges with two equivalent Tm(4)O6 octahedra,  an edgeedge with one Tm(3)O5 trigonal bipyramid,  an edgeedge with one Sm(1)O5 trigonal bipyramid, and  an edgeedge with one Mg(1)O4 trigonal pyramid. In the fourth Sm site, Sm(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Tm(1), one Tm(2), one Sm(2), and one Sm(4) atom to form distorted OSm2Tm2 tetrahedra that share  a cornercorner with one O(3)Sm3Tm2Mg octahedra, corners with three equivalent O(9)Sm3Tm2 square pyramids, corners with three equivalent O(8)Sm2Tm2 tetrahedra,  a cornercorner with one O(11)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(2)Sm2Tm2 trigonal pyramid,  an edgeedge with one O(3)Sm3Tm2Mg octahedra,  an edgeedge with one O(4)Sm2Tm2 tetrahedra, and  an edgeedge with one O(2)Sm2Tm2 trigonal pyramid. The corner-sharing octahedral tilt angles are 73°. In the second O site, O(2) is bonded to one Tm(2), one Tm(4), one Sm(2), and one Sm(4) atom to form distorted OSm2Tm2 trigonal pyramids that share  a cornercorner with one O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(4)Sm2Tm2 tetrahedra, corners with two equivalent O(8)Sm2Tm2 tetrahedra, corners with two equivalent O(11)Sm2Tm2 trigonal pyramids,  an edgeedge with one O(3)Sm3Tm2Mg octahedra, edges with two equivalent O(9)Sm3Tm2 square pyramids,  an edgeedge with one O(1)Sm2Tm2 tetrahedra, and  an edgeedge with one O(4)Sm2Tm2 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Tm(1), one Tm(3), one Sm(1), one Sm(2), and one Sm(4) atom to form distorted OSm3Tm2Mg octahedra that share corners with two equivalent O(9)Sm3Tm2 square pyramids,  a cornercorner with one O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(4)Sm2Tm2 tetrahedra,  a cornercorner with one O(11)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(5)Sm2TmMg trigonal pyramid,  an edgeedge with one O(1)Sm2Tm2 tetrahedra, edges with two equivalent O(8)Sm2Tm2 tetrahedra,  an edgeedge with one O(2)Sm2Tm2 trigonal pyramid, and  an edgeedge with one O(5)Sm2TmMg trigonal pyramid. In the fourth O site, O(4) is bonded to one Tm(2), one Tm(4), one Sm(2), and one Sm(3) atom to form OSm2Tm2 tetrahedra that share  a cornercorner with one O(3)Sm3Tm2Mg octahedra, corners with two equivalent O(9)Sm3Tm2 square pyramids,  a cornercorner with one O(8)Sm2Tm2 tetrahedra,  a cornercorner with one O(11)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(2)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(5)Sm2TmMg trigonal pyramid,  an edgeedge with one O(9)Sm3Tm2 square pyramid,  an edgeedge with one O(1)Sm2Tm2 tetrahedra,  an edgeedge with one O(11)Sm2Tm2 trigonal pyramid, and  an edgeedge with one O(2)Sm2Tm2 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. In the fifth O site, O(5) is bonded to one Mg(1), one Tm(3), one Sm(1), and one Sm(3) atom to form distorted OSm2TmMg trigonal pyramids that share  a cornercorner with one O(3)Sm3Tm2Mg octahedra,  a cornercorner with one O(9)Sm3Tm2 square pyramid,  a cornercorner with one O(4)Sm2Tm2 tetrahedra,  a cornercorner with one O(8)Sm2Tm2 tetrahedra, corners with two equivalent O(11)Sm2Tm2 trigonal pyramids, and  an edgeedge with one O(3)Sm3Tm2Mg octahedra. The corner-sharing octahedral tilt angles are 26°. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Tm(4), and one Sm(3) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Tm(3), one Tm(4), one Sm(2), and one Sm(4) atom. In the eighth O site, O(8) is bonded to one Tm(1), one Tm(3), one Sm(2), and one Sm(4) atom to form OSm2Tm2 tetrahedra that share  a cornercorner with one O(4)Sm2Tm2 tetrahedra, corners with three equivalent O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(5)Sm2TmMg trigonal pyramid, corners with two equivalent O(2)Sm2Tm2 trigonal pyramids, edges with two equivalent O(3)Sm3Tm2Mg octahedra, and  an edgeedge with one O(9)Sm3Tm2 square pyramid. In the ninth O site, O(9) is bonded to one Tm(2), one Tm(4), one Sm(2), one Sm(3), and one Sm(4) atom to form distorted OSm3Tm2 square pyramids that share corners with two equivalent O(3)Sm3Tm2Mg octahedra, corners with two equivalent O(4)Sm2Tm2 tetrahedra, corners with three equivalent O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(11)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(5)Sm2TmMg trigonal pyramid,  an edgeedge with one O(4)Sm2Tm2 tetrahedra,  an edgeedge with one O(8)Sm2Tm2 tetrahedra,  an edgeedge with one O(11)Sm2Tm2 trigonal pyramid, and edges with two equivalent O(2)Sm2Tm2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 58-60°. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Tm(1), one Tm(3), one Sm(1), and one Sm(3) atom. In the eleventh O site, O(11) is bonded to one Tm(2), one Tm(4), one Sm(1), and one Sm(3) atom to form OSm2Tm2 trigonal pyramids that share  a cornercorner with one O(3)Sm3Tm2Mg octahedra,  a cornercorner with one O(9)Sm3Tm2 square pyramid,  a cornercorner with one O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(4)Sm2Tm2 tetrahedra, corners with two equivalent O(2)Sm2Tm2 trigonal pyramids, corners with two equivalent O(5)Sm2TmMg trigonal pyramids,  an edgeedge with one O(9)Sm3Tm2 square pyramid, and  an edgeedge with one O(4)Sm2Tm2 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mg(1), one Tm(1), one Sm(1), and one Sm(3) atom. is represented by the CIF card [CIF]
data_Sm4Tm4MgO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.088
_cell_length_b   9.020
_cell_length_c   5.843
_cell_angle_alpha   82.161
_cell_angle_beta   85.598
_cell_angle_gamma   84.477
_symmetry_Int_Tables_number   1
_cell_volume   315.740
_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
  Sm  Sm0  1  0.003  0.190  0.981  1.0
  Sm  Sm1  1  0.433  0.735  0.474  1.0
  Sm  Sm2  1  0.620  0.300  0.553  1.0
  Sm  Sm3  1  0.935  0.729  0.017  1.0
  Tm  Tm4  1  0.897  0.950  0.476  1.0
  Tm  Tm5  1  0.056  0.501  0.513  1.0
  Tm  Tm6  1  0.473  0.964  0.924  1.0
  Tm  Tm7  1  0.512  0.500  0.014  1.0
  Mg  Mg8  1  0.284  0.117  0.429  1.0
  O  O9  1  0.037  0.727  0.616  1.0
  O  O10  1  0.233  0.609  0.202  1.0
  O  O11  1  0.176  0.954  0.174  1.0
  O  O12  1  0.372  0.494  0.678  1.0
  O  O13  1  0.314  0.182  0.752  1.0
  O  O14  1  0.440  0.285  0.232  1.0
  O  O15  1  0.588  0.738  0.835  1.0
  O  O16  1  0.693  0.878  0.230  1.0
  O  O17  1  0.751  0.544  0.286  1.0
  O  O18  1  0.783  0.059  0.790  1.0
  O  O19  1  0.833  0.408  0.805  1.0
  O  O20  1  0.963  0.200  0.374  1.0
[/CIF]
.
The crystal structure described by MgTm4Sm4O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(3), one O(5), and one O(6) atom to form distorted MgO4 trigonal pyramids that share  a cornercorner with one Tm(4)O6 octahedra,  a cornercorner with one Sm(3)O7 pentagonal bipyramid,  a cornercorner with one Sm(1)O5 trigonal bipyramid, corners with two equivalent Tm(3)O5 trigonal bipyramids,  an edgeedge with one Sm(3)O7 pentagonal bipyramid, and  an edgeedge with one Sm(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 16°. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(3), and one O(8) atom. In the second Tm site, Tm(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(4), and one O(9) atom. In the third Tm site, Tm(3) is bonded to one O(10), one O(3), one O(5), one O(7), and one O(8) atom to form distorted TmO5 trigonal bipyramids that share  a cornercorner with one Tm(4)O6 octahedra,  a cornercorner with one Sm(1)O5 trigonal bipyramid, corners with two equivalent Mg(1)O4 trigonal pyramids,  an edgeedge with one Sm(3)O7 pentagonal bipyramid, and  an edgeedge with one Sm(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fourth Tm site, Tm(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TmO6 octahedra that share  a cornercorner with one Tm(3)O5 trigonal bipyramid,  a cornercorner with one Sm(1)O5 trigonal bipyramid,  a cornercorner with one Mg(1)O4 trigonal pyramid, and edges with two equivalent Sm(3)O7 pentagonal bipyramids. There are four inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to one O(10), one O(11), one O(12), one O(3), and one O(5) atom to form distorted SmO5 trigonal bipyramids that share  a cornercorner with one Tm(4)O6 octahedra, corners with two equivalent Sm(3)O7 pentagonal bipyramids,  a cornercorner with one Tm(3)O5 trigonal bipyramid,  a cornercorner with one Mg(1)O4 trigonal pyramid,  an edgeedge with one Sm(3)O7 pentagonal bipyramid,  an edgeedge with one Tm(3)O5 trigonal bipyramid, and  an edgeedge with one Mg(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 66°. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom. In the third Sm site, Sm(3) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), one O(6), and one O(9) atom to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent Sm(1)O5 trigonal bipyramids,  a cornercorner with one Mg(1)O4 trigonal pyramid, edges with two equivalent Tm(4)O6 octahedra,  an edgeedge with one Tm(3)O5 trigonal bipyramid,  an edgeedge with one Sm(1)O5 trigonal bipyramid, and  an edgeedge with one Mg(1)O4 trigonal pyramid. In the fourth Sm site, Sm(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Tm(1), one Tm(2), one Sm(2), and one Sm(4) atom to form distorted OSm2Tm2 tetrahedra that share  a cornercorner with one O(3)Sm3Tm2Mg octahedra, corners with three equivalent O(9)Sm3Tm2 square pyramids, corners with three equivalent O(8)Sm2Tm2 tetrahedra,  a cornercorner with one O(11)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(2)Sm2Tm2 trigonal pyramid,  an edgeedge with one O(3)Sm3Tm2Mg octahedra,  an edgeedge with one O(4)Sm2Tm2 tetrahedra, and  an edgeedge with one O(2)Sm2Tm2 trigonal pyramid. The corner-sharing octahedral tilt angles are 73°. In the second O site, O(2) is bonded to one Tm(2), one Tm(4), one Sm(2), and one Sm(4) atom to form distorted OSm2Tm2 trigonal pyramids that share  a cornercorner with one O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(4)Sm2Tm2 tetrahedra, corners with two equivalent O(8)Sm2Tm2 tetrahedra, corners with two equivalent O(11)Sm2Tm2 trigonal pyramids,  an edgeedge with one O(3)Sm3Tm2Mg octahedra, edges with two equivalent O(9)Sm3Tm2 square pyramids,  an edgeedge with one O(1)Sm2Tm2 tetrahedra, and  an edgeedge with one O(4)Sm2Tm2 tetrahedra. In the third O site, O(3) is bonded to one Mg(1), one Tm(1), one Tm(3), one Sm(1), one Sm(2), and one Sm(4) atom to form distorted OSm3Tm2Mg octahedra that share corners with two equivalent O(9)Sm3Tm2 square pyramids,  a cornercorner with one O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(4)Sm2Tm2 tetrahedra,  a cornercorner with one O(11)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(5)Sm2TmMg trigonal pyramid,  an edgeedge with one O(1)Sm2Tm2 tetrahedra, edges with two equivalent O(8)Sm2Tm2 tetrahedra,  an edgeedge with one O(2)Sm2Tm2 trigonal pyramid, and  an edgeedge with one O(5)Sm2TmMg trigonal pyramid. In the fourth O site, O(4) is bonded to one Tm(2), one Tm(4), one Sm(2), and one Sm(3) atom to form OSm2Tm2 tetrahedra that share  a cornercorner with one O(3)Sm3Tm2Mg octahedra, corners with two equivalent O(9)Sm3Tm2 square pyramids,  a cornercorner with one O(8)Sm2Tm2 tetrahedra,  a cornercorner with one O(11)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(2)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(5)Sm2TmMg trigonal pyramid,  an edgeedge with one O(9)Sm3Tm2 square pyramid,  an edgeedge with one O(1)Sm2Tm2 tetrahedra,  an edgeedge with one O(11)Sm2Tm2 trigonal pyramid, and  an edgeedge with one O(2)Sm2Tm2 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. In the fifth O site, O(5) is bonded to one Mg(1), one Tm(3), one Sm(1), and one Sm(3) atom to form distorted OSm2TmMg trigonal pyramids that share  a cornercorner with one O(3)Sm3Tm2Mg octahedra,  a cornercorner with one O(9)Sm3Tm2 square pyramid,  a cornercorner with one O(4)Sm2Tm2 tetrahedra,  a cornercorner with one O(8)Sm2Tm2 tetrahedra, corners with two equivalent O(11)Sm2Tm2 trigonal pyramids, and  an edgeedge with one O(3)Sm3Tm2Mg octahedra. The corner-sharing octahedral tilt angles are 26°. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Mg(1), one Tm(4), and one Sm(3) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Tm(3), one Tm(4), one Sm(2), and one Sm(4) atom. In the eighth O site, O(8) is bonded to one Tm(1), one Tm(3), one Sm(2), and one Sm(4) atom to form OSm2Tm2 tetrahedra that share  a cornercorner with one O(4)Sm2Tm2 tetrahedra, corners with three equivalent O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(5)Sm2TmMg trigonal pyramid, corners with two equivalent O(2)Sm2Tm2 trigonal pyramids, edges with two equivalent O(3)Sm3Tm2Mg octahedra, and  an edgeedge with one O(9)Sm3Tm2 square pyramid. In the ninth O site, O(9) is bonded to one Tm(2), one Tm(4), one Sm(2), one Sm(3), and one Sm(4) atom to form distorted OSm3Tm2 square pyramids that share corners with two equivalent O(3)Sm3Tm2Mg octahedra, corners with two equivalent O(4)Sm2Tm2 tetrahedra, corners with three equivalent O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(11)Sm2Tm2 trigonal pyramid,  a cornercorner with one O(5)Sm2TmMg trigonal pyramid,  an edgeedge with one O(4)Sm2Tm2 tetrahedra,  an edgeedge with one O(8)Sm2Tm2 tetrahedra,  an edgeedge with one O(11)Sm2Tm2 trigonal pyramid, and edges with two equivalent O(2)Sm2Tm2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 58-60°. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Tm(1), one Tm(3), one Sm(1), and one Sm(3) atom. In the eleventh O site, O(11) is bonded to one Tm(2), one Tm(4), one Sm(1), and one Sm(3) atom to form OSm2Tm2 trigonal pyramids that share  a cornercorner with one O(3)Sm3Tm2Mg octahedra,  a cornercorner with one O(9)Sm3Tm2 square pyramid,  a cornercorner with one O(1)Sm2Tm2 tetrahedra,  a cornercorner with one O(4)Sm2Tm2 tetrahedra, corners with two equivalent O(2)Sm2Tm2 trigonal pyramids, corners with two equivalent O(5)Sm2TmMg trigonal pyramids,  an edgeedge with one O(9)Sm3Tm2 square pyramid, and  an edgeedge with one O(4)Sm2Tm2 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mg(1), one Tm(1), one Sm(1), and one Sm(3) atom. is represented by the CIF card [CIF]
data_Sm4Tm4MgO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.088
_cell_length_b   9.020
_cell_length_c   5.843
_cell_angle_alpha   82.161
_cell_angle_beta   85.598
_cell_angle_gamma   84.477
_symmetry_Int_Tables_number   1
_cell_volume   315.740
_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
  Sm  Sm0  1  0.003  0.190  0.981  1.0
  Sm  Sm1  1  0.433  0.735  0.474  1.0
  Sm  Sm2  1  0.620  0.300  0.553  1.0
  Sm  Sm3  1  0.935  0.729  0.017  1.0
  Tm  Tm4  1  0.897  0.950  0.476  1.0
  Tm  Tm5  1  0.056  0.501  0.513  1.0
  Tm  Tm6  1  0.473  0.964  0.924  1.0
  Tm  Tm7  1  0.512  0.500  0.014  1.0
  Mg  Mg8  1  0.284  0.117  0.429  1.0
  O  O9  1  0.037  0.727  0.616  1.0
  O  O10  1  0.233  0.609  0.202  1.0
  O  O11  1  0.176  0.954  0.174  1.0
  O  O12  1  0.372  0.494  0.678  1.0
  O  O13  1  0.314  0.182  0.752  1.0
  O  O14  1  0.440  0.285  0.232  1.0
  O  O15  1  0.588  0.738  0.835  1.0
  O  O16  1  0.693  0.878  0.230  1.0
  O  O17  1  0.751  0.544  0.286  1.0
  O  O18  1  0.783  0.059  0.790  1.0
  O  O19  1  0.833  0.408  0.805  1.0
  O  O20  1  0.963  0.200  0.374  1.0
[/CIF]
.