The structure described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Cr site, Cr(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra, corners with two equivalent O(5)Li3CrFe2 octahedra, edges with two equivalent O(3)Li3CrFe2 octahedra, edges with two equivalent O(5)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, edges with three equivalent O(2)Li3Cr2Fe octahedra, and edges with three equivalent O(4)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Cr(2), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3Cr2Fe octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(5)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(4), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra, corners with two equivalent O(5)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(5)Li3CrFe2 octahedra, edges with two equivalent O(1)Li3Cr2Fe octahedra, edges with three equivalent O(6)Li3CrFe2 octahedra, and edges with four equivalent O(4)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(2), one Cr(1), one Cr(2), and one Fe(2) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3Cr2Fe octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Cr(2), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra, corners with two equivalent O(5)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(5)Li3CrFe2 octahedra, edges with two equivalent O(1)Li3Cr2Fe octahedra, edges with three equivalent O(6)Li3CrFe2 octahedra, and edges with four equivalent O(2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Cr(2), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3Cr2Fe octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra, edges with two equivalent O(1)Li3Cr2Fe octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, edges with two equivalent O(4)Li3Cr2Fe octahedra, edges with three equivalent O(3)Li3CrFe2 octahedra, and edges with three equivalent O(5)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.164
_cell_length_b   5.952
_cell_length_c   7.871
_cell_angle_alpha   79.124
_cell_angle_beta   77.327
_cell_angle_gamma   73.342
_symmetry_Int_Tables_number   1
_cell_volume   224.090
_cell_formula_units_Z   3
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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.002  0.165  0.333  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.002  0.331  0.668  1.0
  Li  Li4  1  0.998  0.669  0.332  1.0
  Li  Li5  1  0.998  0.835  0.667  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  0.499  0.165  0.833  1.0
  Cr  Cr8  1  0.501  0.835  0.167  1.0
  Fe  Fe9  1  0.500  0.335  0.166  1.0
  Fe  Fe10  1  0.500  0.500  0.500  1.0
  Fe  Fe11  1  0.500  0.665  0.834  1.0
  O  O12  1  0.726  0.006  0.253  1.0
  O  O13  1  0.273  0.160  0.080  1.0
  O  O14  1  0.271  0.327  0.415  1.0
  O  O15  1  0.725  0.172  0.586  1.0
  O  O16  1  0.273  0.663  0.082  1.0
  O  O17  1  0.730  0.507  0.251  1.0
  O  O18  1  0.270  0.493  0.749  1.0
  O  O19  1  0.727  0.337  0.918  1.0
  O  O20  1  0.275  0.828  0.414  1.0
  O  O21  1  0.729  0.673  0.585  1.0
  O  O22  1  0.727  0.840  0.920  1.0
  O  O23  1  0.274  0.994  0.747  1.0
[/CIF]
.
The structure described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Cr site, Cr(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(4), one Cr(1), one Cr(2), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra, corners with two equivalent O(5)Li3CrFe2 octahedra, edges with two equivalent O(3)Li3CrFe2 octahedra, edges with two equivalent O(5)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, edges with three equivalent O(2)Li3Cr2Fe octahedra, and edges with three equivalent O(4)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Cr(2), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3Cr2Fe octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(5)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(4), one Cr(1), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra, corners with two equivalent O(5)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(5)Li3CrFe2 octahedra, edges with two equivalent O(1)Li3Cr2Fe octahedra, edges with three equivalent O(6)Li3CrFe2 octahedra, and edges with four equivalent O(4)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Li(2), one Cr(1), one Cr(2), and one Fe(2) atom to form OLi3Cr2Fe octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3Cr2Fe octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra,  an edgeedge with one O(2)Li3Cr2Fe octahedra,  an edgeedge with one O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(5)Li3CrFe2 octahedra, edges with two equivalent O(6)Li3CrFe2 octahedra, edges with three equivalent O(1)Li3Cr2Fe octahedra, and edges with four equivalent O(3)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(4), one Cr(2), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with two equivalent O(1)Li3Cr2Fe octahedra, corners with two equivalent O(3)Li3CrFe2 octahedra, corners with two equivalent O(5)Li3CrFe2 octahedra,  an edgeedge with one O(4)Li3Cr2Fe octahedra,  an edgeedge with one O(3)Li3CrFe2 octahedra,  an edgeedge with one O(5)Li3CrFe2 octahedra, edges with two equivalent O(1)Li3Cr2Fe octahedra, edges with three equivalent O(6)Li3CrFe2 octahedra, and edges with four equivalent O(2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(4), one Cr(2), one Fe(1), and one Fe(2) atom to form OLi3CrFe2 octahedra that share corners with two equivalent O(2)Li3Cr2Fe octahedra, corners with two equivalent O(4)Li3Cr2Fe octahedra, corners with two equivalent O(6)Li3CrFe2 octahedra, edges with two equivalent O(1)Li3Cr2Fe octahedra, edges with two equivalent O(2)Li3Cr2Fe octahedra, edges with two equivalent O(4)Li3Cr2Fe octahedra, edges with three equivalent O(3)Li3CrFe2 octahedra, and edges with three equivalent O(5)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF file [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.164
_cell_length_b   5.952
_cell_length_c   7.871
_cell_angle_alpha   79.124
_cell_angle_beta   77.327
_cell_angle_gamma   73.342
_symmetry_Int_Tables_number   1
_cell_volume   224.090
_cell_formula_units_Z   3
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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.002  0.165  0.333  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Li  Li3  1  0.002  0.331  0.668  1.0
  Li  Li4  1  0.998  0.669  0.332  1.0
  Li  Li5  1  0.998  0.835  0.667  1.0
  Cr  Cr6  1  0.500  0.000  0.500  1.0
  Cr  Cr7  1  0.499  0.165  0.833  1.0
  Cr  Cr8  1  0.501  0.835  0.167  1.0
  Fe  Fe9  1  0.500  0.335  0.166  1.0
  Fe  Fe10  1  0.500  0.500  0.500  1.0
  Fe  Fe11  1  0.500  0.665  0.834  1.0
  O  O12  1  0.726  0.006  0.253  1.0
  O  O13  1  0.273  0.160  0.080  1.0
  O  O14  1  0.271  0.327  0.415  1.0
  O  O15  1  0.725  0.172  0.586  1.0
  O  O16  1  0.273  0.663  0.082  1.0
  O  O17  1  0.730  0.507  0.251  1.0
  O  O18  1  0.270  0.493  0.749  1.0
  O  O19  1  0.727  0.337  0.918  1.0
  O  O20  1  0.275  0.828  0.414  1.0
  O  O21  1  0.729  0.673  0.585  1.0
  O  O22  1  0.727  0.840  0.920  1.0
  O  O23  1  0.274  0.994  0.747  1.0
[/CIF]
.