The compound described by Li2VMnP2(O4F)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(3), one O(4), and one F(4) atom to form distorted LiO4F square pyramids that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, edges with two equivalent V(1)O4F2 octahedra,  an edgeedge with one Li(4)O4F square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(5), one O(9), and one F(2) atom to form distorted LiO4F square pyramids that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Mn(1)O4F2 octahedra,  an edgeedge with one Li(3)O4F square pyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the third Li site, Li(3) is bonded to one O(12), one O(5), one O(6), one O(8), and one F(3) atom to form distorted LiO4F square pyramids that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Mn(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F square pyramid, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(16), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, edges with two equivalent V(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(16), one O(4), one F(1), and one F(4) atom to form VO4F2 octahedra that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Li(1)O4F square pyramids, and edges with two equivalent Li(4)O4F square pyramids. The corner-sharing octahedral tilt angles are 47°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(6), one O(7), one F(1), and one F(2) atom to form VO4F2 octahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(3)O4F square pyramid,  a cornercorner with one Li(4)O4F square pyramid, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(5), one O(8), one O(9), one F(2), and one F(3) atom to form MnO4F2 octahedra that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Li(2)O4F square pyramids, and edges with two equivalent Li(3)O4F square pyramids. The corner-sharing octahedral tilt angles range from 48-50°. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(14), one O(15), one F(3), and one F(4) atom to form MnO4F2 octahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(3)O4F square pyramid,  a cornercorner with one Li(4)O4F square pyramid, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent V(2)O4F2 octahedra,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(3)O4F square pyramid, and  an edgeedge with one Li(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 33-54°. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent V(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(4)O4F square pyramid, and  an edgeedge with one Li(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 34-54°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(4)O4F square pyramid, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 32-53°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(3)O4F square pyramid, and  an edgeedge with one Li(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 31-53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(3), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(2), one Mn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one V(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Li(4), one V(1), and one P(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(4), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2MnVP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.352
_cell_length_b   7.479
_cell_length_c   10.430
_cell_angle_alpha   105.735
_cell_angle_beta   97.533
_cell_angle_gamma   108.951
_symmetry_Int_Tables_number   1
_cell_volume   368.905
_cell_formula_units_Z   2
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
  Li  Li0  1  0.430  0.813  0.041  1.0
  Li  Li1  1  0.428  0.811  0.540  1.0
  Li  Li2  1  0.574  0.188  0.460  1.0
  Li  Li3  1  0.570  0.188  0.958  1.0
  Mn  Mn4  1  0.001  0.999  0.499  1.0
  Mn  Mn5  1  0.500  0.500  0.749  1.0
  V  V6  1  0.001  0.003  0.002  1.0
  V  V7  1  0.498  0.498  0.250  1.0
  P  P8  1  0.119  0.762  0.221  1.0
  P  P9  1  0.878  0.235  0.279  1.0
  P  P10  1  0.119  0.763  0.722  1.0
  P  P11  1  0.882  0.240  0.778  1.0
  O  O12  1  0.162  0.914  0.143  1.0
  O  O13  1  0.826  0.613  0.182  1.0
  O  O14  1  0.316  0.657  0.177  1.0
  O  O15  1  0.780  0.115  0.121  1.0
  O  O16  1  0.218  0.883  0.380  1.0
  O  O17  1  0.682  0.340  0.323  1.0
  O  O18  1  0.171  0.383  0.318  1.0
  O  O19  1  0.834  0.081  0.357  1.0
  O  O20  1  0.160  0.912  0.640  1.0
  O  O21  1  0.826  0.614  0.684  1.0
  O  O22  1  0.321  0.661  0.680  1.0
  O  O23  1  0.783  0.115  0.620  1.0
  O  O24  1  0.218  0.888  0.880  1.0
  O  O25  1  0.682  0.343  0.822  1.0
  O  O26  1  0.177  0.389  0.816  1.0
  O  O27  1  0.844  0.092  0.860  1.0
  F  F28  1  0.337  0.264  0.068  1.0
  F  F29  1  0.650  0.725  0.430  1.0
  F  F30  1  0.342  0.265  0.560  1.0
  F  F31  1  0.672  0.747  0.940  1.0
[/CIF]
.
The compound described by Li2VMnP2(O4F)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(13), one O(3), one O(4), and one F(4) atom to form distorted LiO4F square pyramids that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, edges with two equivalent V(1)O4F2 octahedra,  an edgeedge with one Li(4)O4F square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(5), one O(9), and one F(2) atom to form distorted LiO4F square pyramids that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Mn(1)O4F2 octahedra,  an edgeedge with one Li(3)O4F square pyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-57°. In the third Li site, Li(3) is bonded to one O(12), one O(5), one O(6), one O(8), and one F(3) atom to form distorted LiO4F square pyramids that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Mn(1)O4F2 octahedra,  an edgeedge with one Li(2)O4F square pyramid, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(16), one O(4), and one F(1) atom to form distorted LiO4F square pyramids that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, edges with two equivalent V(1)O4F2 octahedra,  an edgeedge with one Li(1)O4F square pyramid, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-59°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(16), one O(4), one F(1), and one F(4) atom to form VO4F2 octahedra that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Li(1)O4F square pyramids, and edges with two equivalent Li(4)O4F square pyramids. The corner-sharing octahedral tilt angles are 47°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(6), one O(7), one F(1), and one F(2) atom to form VO4F2 octahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(3)O4F square pyramid,  a cornercorner with one Li(4)O4F square pyramid, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(5), one O(8), one O(9), one F(2), and one F(3) atom to form MnO4F2 octahedra that share  a cornercorner with one V(2)O4F2 octahedra,  a cornercorner with one Mn(2)O4F2 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, edges with two equivalent Li(2)O4F square pyramids, and edges with two equivalent Li(3)O4F square pyramids. The corner-sharing octahedral tilt angles range from 48-50°. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(14), one O(15), one F(3), and one F(4) atom to form MnO4F2 octahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(3)O4F square pyramid,  a cornercorner with one Li(4)O4F square pyramid, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent V(2)O4F2 octahedra,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(3)O4F square pyramid, and  an edgeedge with one Li(1)O4F square pyramid. The corner-sharing octahedral tilt angles range from 33-54°. In the second P site, P(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent V(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(4)O4F square pyramid, and  an edgeedge with one Li(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 34-54°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra,  a cornercorner with one Li(1)O4F square pyramid,  a cornercorner with one Li(4)O4F square pyramid, and  an edgeedge with one Li(2)O4F square pyramid. The corner-sharing octahedral tilt angles range from 32-53°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O4F2 octahedra,  a cornercorner with one Mn(1)O4F2 octahedra, corners with two equivalent Mn(2)O4F2 octahedra,  a cornercorner with one Li(2)O4F square pyramid,  a cornercorner with one Li(3)O4F square pyramid, and  an edgeedge with one Li(4)O4F square pyramid. The corner-sharing octahedral tilt angles range from 31-53°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(3), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(2), one Mn(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one V(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a T-shaped geometry to one Li(4), one V(1), and one P(4) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(4), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one Mn(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2MnVP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.352
_cell_length_b   7.479
_cell_length_c   10.430
_cell_angle_alpha   105.735
_cell_angle_beta   97.533
_cell_angle_gamma   108.951
_symmetry_Int_Tables_number   1
_cell_volume   368.905
_cell_formula_units_Z   2
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
  Li  Li0  1  0.430  0.813  0.041  1.0
  Li  Li1  1  0.428  0.811  0.540  1.0
  Li  Li2  1  0.574  0.188  0.460  1.0
  Li  Li3  1  0.570  0.188  0.958  1.0
  Mn  Mn4  1  0.001  0.999  0.499  1.0
  Mn  Mn5  1  0.500  0.500  0.749  1.0
  V  V6  1  0.001  0.003  0.002  1.0
  V  V7  1  0.498  0.498  0.250  1.0
  P  P8  1  0.119  0.762  0.221  1.0
  P  P9  1  0.878  0.235  0.279  1.0
  P  P10  1  0.119  0.763  0.722  1.0
  P  P11  1  0.882  0.240  0.778  1.0
  O  O12  1  0.162  0.914  0.143  1.0
  O  O13  1  0.826  0.613  0.182  1.0
  O  O14  1  0.316  0.657  0.177  1.0
  O  O15  1  0.780  0.115  0.121  1.0
  O  O16  1  0.218  0.883  0.380  1.0
  O  O17  1  0.682  0.340  0.323  1.0
  O  O18  1  0.171  0.383  0.318  1.0
  O  O19  1  0.834  0.081  0.357  1.0
  O  O20  1  0.160  0.912  0.640  1.0
  O  O21  1  0.826  0.614  0.684  1.0
  O  O22  1  0.321  0.661  0.680  1.0
  O  O23  1  0.783  0.115  0.620  1.0
  O  O24  1  0.218  0.888  0.880  1.0
  O  O25  1  0.682  0.343  0.822  1.0
  O  O26  1  0.177  0.389  0.816  1.0
  O  O27  1  0.844  0.092  0.860  1.0
  F  F28  1  0.337  0.264  0.068  1.0
  F  F29  1  0.650  0.725  0.430  1.0
  F  F30  1  0.342  0.265  0.560  1.0
  F  F31  1  0.672  0.747  0.940  1.0
[/CIF]
.