The material described by Na6Ca3MnC6(O9F)2 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(18), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded to one O(10), one O(12), one O(4), one O(5), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing NaO5F octahedra. The corner-sharing octahedral tilt angles are 80°. In the third Na site, Na(3) is bonded to one O(11), one O(12), one O(4), one O(5), one O(8), and one F(1) atom to form a mixture of corner and edge-sharing NaO5F octahedra. The corner-sharing octahedral tilt angles are 81°. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(13), one O(15), one O(16), one O(17), and one O(8) atom. In the fifth Na site, Na(5) is bonded to one O(1), one O(13), one O(14), one O(18), one O(2), and one F(2) atom to form a mixture of corner and edge-sharing NaO5F octahedra. The corner-sharing octahedral tilt angles are 80°. In the sixth Na site, Na(6) is bonded to one O(1), one O(13), one O(14), one O(2), one O(3), and one F(1) atom to form a mixture of corner and edge-sharing NaO5F octahedra. The corner-sharing octahedral tilt angles are 81°. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(18), one O(3), one O(4), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(6), one O(7), one F(1), and one F(2) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(15), one O(17), one O(5), one O(6), one O(9), one F(1), and one F(2) atom. Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and one O(17) atom. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(14), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(6) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(4) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(17), one O(3), and one O(5) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(5), one Na(6), one Ca(1), and one C(1) atom to form distorted ONa2CaC tetrahedra that share  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra,  a cornercorner with one O(8)Na3C trigonal pyramid, and  an edgeedge with one O(3)Na2CaC trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(5), one Na(6), and one C(4) atom. In the third O site, O(3) is bonded to one Na(1), one Na(6), one Ca(1), and one C(6) atom to form distorted ONa2CaC trigonal pyramids that share  a cornercorner with one O(17)NaCaMnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra, corners with two equivalent O(7)NaCa2C tetrahedra, and  an edgeedge with one O(1)Na2CaC tetrahedra. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(2), one Na(3), one Ca(1), and one C(5) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ca(3), and one C(6) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ca(2), one Ca(3), and one C(4) atom. In the seventh O site, O(7) is bonded to one Na(1), one Ca(1), one Ca(2), and one C(2) atom to form distorted ONaCa2C tetrahedra that share  a cornercorner with one O(1)Na2CaC tetrahedra,  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra,  a cornercorner with one O(10)Na2MnC trigonal pyramid, and corners with two equivalent O(3)Na2CaC trigonal pyramids. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(4), and one C(1) atom to form distorted ONa3C trigonal pyramids that share  a cornercorner with one O(1)Na2CaC tetrahedra,  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one O(17)NaCaMnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(12)Na2MnC tetrahedra, and  an edgeedge with one O(10)Na2MnC trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ca(3), and one C(3) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(4), one Mn(1), and one C(2) atom to form distorted ONa2MnC trigonal pyramids that share  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(17)NaCaMnC tetrahedra,  an edgeedge with one O(12)Na2MnC tetrahedra,  an edgeedge with one O(16)NaCaMnC tetrahedra, and  an edgeedge with one O(8)Na3C trigonal pyramid. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Na(3), one Na(4), one Ca(1), and one C(3) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Mn(1), and one C(4) atom to form distorted ONa2MnC tetrahedra that share  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one O(17)NaCaMnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(8)Na3C trigonal pyramids, and  an edgeedge with one O(10)Na2MnC trigonal pyramid. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Na(4), one Na(5), one Na(6), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Mn(1), and one C(3) atom. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to one Na(4), one Ca(2), one Ca(3), and one C(1) atom. In the sixteenth O site, O(16) is bonded to one Na(4), one Ca(2), one Mn(1), and one C(5) atom to form distorted ONaCaMnC tetrahedra that share  a cornercorner with one O(12)Na2MnC tetrahedra,  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(17)NaCaMnC tetrahedra,  a cornercorner with one O(8)Na3C trigonal pyramid, and  an edgeedge with one O(10)Na2MnC trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Na(4), one Ca(3), one Mn(1), and one C(6) atom to form distorted ONaCaMnC tetrahedra that share  a cornercorner with one O(12)Na2MnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(16)NaCaMnC tetrahedra,  a cornercorner with one O(3)Na2CaC trigonal pyramid,  a cornercorner with one O(8)Na3C trigonal pyramid, and corners with two equivalent O(10)Na2MnC trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 1-coordinate geometry to one Na(1), one Na(5), one Ca(1), and one C(5) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Na(3), one Na(6), one Ca(2), and one Ca(3) atom to form FNa2Ca2 tetrahedra that share  a cornercorner with one O(1)Na2CaC tetrahedra,  a cornercorner with one O(12)Na2MnC tetrahedra,  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one O(17)NaCaMnC tetrahedra, corners with two equivalent F(2)Na2Ca2 tetrahedra,  a cornercorner with one O(3)Na2CaC trigonal pyramid, and  a cornercorner with one O(8)Na3C trigonal pyramid. In the second F site, F(2) is bonded to one Na(2), one Na(5), one Ca(2), and one Ca(3) atom to form FNa2Ca2 tetrahedra that share  a cornercorner with one O(1)Na2CaC tetrahedra,  a cornercorner with one O(12)Na2MnC tetrahedra,  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one O(17)NaCaMnC tetrahedra, corners with two equivalent F(1)Na2Ca2 tetrahedra,  a cornercorner with one O(10)Na2MnC trigonal pyramid, and  a cornercorner with one O(8)Na3C trigonal pyramid. is represented by the CIF file [CIF]
data_Na6Ca3MnC6(O9F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.097
_cell_length_b   8.065
_cell_length_c   8.949
_cell_angle_alpha   63.329
_cell_angle_beta   85.042
_cell_angle_gamma   79.014
_symmetry_Int_Tables_number   1
_cell_volume   449.268
_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
  Na  Na0  1  0.517  0.407  0.344  1.0
  Na  Na1  1  0.680  0.055  0.771  1.0
  Na  Na2  1  0.183  0.047  0.784  1.0
  Na  Na3  1  0.018  0.752  0.653  1.0
  Na  Na4  1  0.681  0.832  0.218  1.0
  Na  Na5  1  0.181  0.828  0.229  1.0
  Ca  Ca6  1  0.030  0.369  0.381  1.0
  Ca  Ca7  1  0.845  0.298  0.020  1.0
  Ca  Ca8  1  0.347  0.321  0.976  1.0
  Mn  Mn9  1  0.535  0.749  0.622  1.0
  C  C10  1  0.995  0.675  0.006  1.0
  C  C11  1  0.805  0.053  0.390  1.0
  C  C12  1  0.308  0.060  0.388  1.0
  C  C13  1  0.497  0.679  0.987  1.0
  C  C14  1  0.799  0.449  0.617  1.0
  C  C15  1  0.313  0.451  0.610  1.0
  O  O16  1  0.974  0.668  0.155  1.0
  O  O17  1  0.467  0.717  0.113  1.0
  O  O18  1  0.229  0.524  0.466  1.0
  O  O19  1  0.901  0.285  0.654  1.0
  O  O20  1  0.389  0.276  0.683  1.0
  O  O21  1  0.546  0.504  0.011  1.0
  O  O22  1  0.803  0.237  0.313  1.0
  O  O23  1  0.968  0.832  0.875  1.0
  O  O24  1  0.305  0.232  0.273  1.0
  O  O25  1  0.720  0.981  0.535  1.0
  O  O26  1  0.205  0.031  0.522  1.0
  O  O27  1  0.478  0.814  0.834  1.0
  O  O28  1  0.891  0.951  0.320  1.0
  O  O29  1  0.413  0.919  0.369  1.0
  O  O30  1  0.044  0.515  0.994  1.0
  O  O31  1  0.786  0.523  0.723  1.0
  O  O32  1  0.320  0.558  0.686  1.0
  O  O33  1  0.710  0.545  0.475  1.0
  F  F34  1  0.136  0.131  0.002  1.0
  F  F35  1  0.635  0.132  0.999  1.0
[/CIF]
.
The material described by Na6Ca3MnC6(O9F)2 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 7-coordinate geometry to one O(18), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. In the second Na site, Na(2) is bonded to one O(10), one O(12), one O(4), one O(5), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing NaO5F octahedra. The corner-sharing octahedral tilt angles are 80°. In the third Na site, Na(3) is bonded to one O(11), one O(12), one O(4), one O(5), one O(8), and one F(1) atom to form a mixture of corner and edge-sharing NaO5F octahedra. The corner-sharing octahedral tilt angles are 81°. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(13), one O(15), one O(16), one O(17), and one O(8) atom. In the fifth Na site, Na(5) is bonded to one O(1), one O(13), one O(14), one O(18), one O(2), and one F(2) atom to form a mixture of corner and edge-sharing NaO5F octahedra. The corner-sharing octahedral tilt angles are 80°. In the sixth Na site, Na(6) is bonded to one O(1), one O(13), one O(14), one O(2), one O(3), and one F(1) atom to form a mixture of corner and edge-sharing NaO5F octahedra. The corner-sharing octahedral tilt angles are 81°. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(18), one O(3), one O(4), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(15), one O(16), one O(6), one O(7), one F(1), and one F(2) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(15), one O(17), one O(5), one O(6), one O(9), one F(1), and one F(2) atom. Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and one O(17) atom. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(14), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(6) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(4) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(17), one O(3), and one O(5) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Na(5), one Na(6), one Ca(1), and one C(1) atom to form distorted ONa2CaC tetrahedra that share  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra,  a cornercorner with one O(8)Na3C trigonal pyramid, and  an edgeedge with one O(3)Na2CaC trigonal pyramid. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(5), one Na(6), and one C(4) atom. In the third O site, O(3) is bonded to one Na(1), one Na(6), one Ca(1), and one C(6) atom to form distorted ONa2CaC trigonal pyramids that share  a cornercorner with one O(17)NaCaMnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra, corners with two equivalent O(7)NaCa2C tetrahedra, and  an edgeedge with one O(1)Na2CaC tetrahedra. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(2), one Na(3), one Ca(1), and one C(5) atom. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ca(3), and one C(6) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ca(2), one Ca(3), and one C(4) atom. In the seventh O site, O(7) is bonded to one Na(1), one Ca(1), one Ca(2), and one C(2) atom to form distorted ONaCa2C tetrahedra that share  a cornercorner with one O(1)Na2CaC tetrahedra,  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra,  a cornercorner with one O(10)Na2MnC trigonal pyramid, and corners with two equivalent O(3)Na2CaC trigonal pyramids. In the eighth O site, O(8) is bonded to one Na(2), one Na(3), one Na(4), and one C(1) atom to form distorted ONa3C trigonal pyramids that share  a cornercorner with one O(1)Na2CaC tetrahedra,  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one O(17)NaCaMnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(12)Na2MnC tetrahedra, and  an edgeedge with one O(10)Na2MnC trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ca(3), and one C(3) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(4), one Mn(1), and one C(2) atom to form distorted ONa2MnC trigonal pyramids that share  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(17)NaCaMnC tetrahedra,  an edgeedge with one O(12)Na2MnC tetrahedra,  an edgeedge with one O(16)NaCaMnC tetrahedra, and  an edgeedge with one O(8)Na3C trigonal pyramid. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Na(3), one Na(4), one Ca(1), and one C(3) atom. In the twelfth O site, O(12) is bonded to one Na(2), one Na(3), one Mn(1), and one C(4) atom to form distorted ONa2MnC tetrahedra that share  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one O(17)NaCaMnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(8)Na3C trigonal pyramids, and  an edgeedge with one O(10)Na2MnC trigonal pyramid. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to one Na(4), one Na(5), one Na(6), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Mn(1), and one C(3) atom. In the fifteenth O site, O(15) is bonded in a 1-coordinate geometry to one Na(4), one Ca(2), one Ca(3), and one C(1) atom. In the sixteenth O site, O(16) is bonded to one Na(4), one Ca(2), one Mn(1), and one C(5) atom to form distorted ONaCaMnC tetrahedra that share  a cornercorner with one O(12)Na2MnC tetrahedra,  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(17)NaCaMnC tetrahedra,  a cornercorner with one O(8)Na3C trigonal pyramid, and  an edgeedge with one O(10)Na2MnC trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Na(4), one Ca(3), one Mn(1), and one C(6) atom to form distorted ONaCaMnC tetrahedra that share  a cornercorner with one O(12)Na2MnC tetrahedra,  a cornercorner with one F(1)Na2Ca2 tetrahedra,  a cornercorner with one F(2)Na2Ca2 tetrahedra, corners with two equivalent O(16)NaCaMnC tetrahedra,  a cornercorner with one O(3)Na2CaC trigonal pyramid,  a cornercorner with one O(8)Na3C trigonal pyramid, and corners with two equivalent O(10)Na2MnC trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 1-coordinate geometry to one Na(1), one Na(5), one Ca(1), and one C(5) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Na(3), one Na(6), one Ca(2), and one Ca(3) atom to form FNa2Ca2 tetrahedra that share  a cornercorner with one O(1)Na2CaC tetrahedra,  a cornercorner with one O(12)Na2MnC tetrahedra,  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one O(17)NaCaMnC tetrahedra, corners with two equivalent F(2)Na2Ca2 tetrahedra,  a cornercorner with one O(3)Na2CaC trigonal pyramid, and  a cornercorner with one O(8)Na3C trigonal pyramid. In the second F site, F(2) is bonded to one Na(2), one Na(5), one Ca(2), and one Ca(3) atom to form FNa2Ca2 tetrahedra that share  a cornercorner with one O(1)Na2CaC tetrahedra,  a cornercorner with one O(12)Na2MnC tetrahedra,  a cornercorner with one O(7)NaCa2C tetrahedra,  a cornercorner with one O(16)NaCaMnC tetrahedra,  a cornercorner with one O(17)NaCaMnC tetrahedra, corners with two equivalent F(1)Na2Ca2 tetrahedra,  a cornercorner with one O(10)Na2MnC trigonal pyramid, and  a cornercorner with one O(8)Na3C trigonal pyramid. is represented by the CIF file [CIF]
data_Na6Ca3MnC6(O9F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.097
_cell_length_b   8.065
_cell_length_c   8.949
_cell_angle_alpha   63.329
_cell_angle_beta   85.042
_cell_angle_gamma   79.014
_symmetry_Int_Tables_number   1
_cell_volume   449.268
_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
  Na  Na0  1  0.517  0.407  0.344  1.0
  Na  Na1  1  0.680  0.055  0.771  1.0
  Na  Na2  1  0.183  0.047  0.784  1.0
  Na  Na3  1  0.018  0.752  0.653  1.0
  Na  Na4  1  0.681  0.832  0.218  1.0
  Na  Na5  1  0.181  0.828  0.229  1.0
  Ca  Ca6  1  0.030  0.369  0.381  1.0
  Ca  Ca7  1  0.845  0.298  0.020  1.0
  Ca  Ca8  1  0.347  0.321  0.976  1.0
  Mn  Mn9  1  0.535  0.749  0.622  1.0
  C  C10  1  0.995  0.675  0.006  1.0
  C  C11  1  0.805  0.053  0.390  1.0
  C  C12  1  0.308  0.060  0.388  1.0
  C  C13  1  0.497  0.679  0.987  1.0
  C  C14  1  0.799  0.449  0.617  1.0
  C  C15  1  0.313  0.451  0.610  1.0
  O  O16  1  0.974  0.668  0.155  1.0
  O  O17  1  0.467  0.717  0.113  1.0
  O  O18  1  0.229  0.524  0.466  1.0
  O  O19  1  0.901  0.285  0.654  1.0
  O  O20  1  0.389  0.276  0.683  1.0
  O  O21  1  0.546  0.504  0.011  1.0
  O  O22  1  0.803  0.237  0.313  1.0
  O  O23  1  0.968  0.832  0.875  1.0
  O  O24  1  0.305  0.232  0.273  1.0
  O  O25  1  0.720  0.981  0.535  1.0
  O  O26  1  0.205  0.031  0.522  1.0
  O  O27  1  0.478  0.814  0.834  1.0
  O  O28  1  0.891  0.951  0.320  1.0
  O  O29  1  0.413  0.919  0.369  1.0
  O  O30  1  0.044  0.515  0.994  1.0
  O  O31  1  0.786  0.523  0.723  1.0
  O  O32  1  0.320  0.558  0.686  1.0
  O  O33  1  0.710  0.545  0.475  1.0
  F  F34  1  0.136  0.131  0.002  1.0
  F  F35  1  0.635  0.132  0.999  1.0
[/CIF]
.