The compound described by Li1.0Fe(SO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. In the third Li site, Li(3) is bonded to one O(13), one O(20), one O(3), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-48°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-50°. In the fourth S site, S(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-44°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. In the sixth S site, S(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one S(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one S(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(1), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.397
_cell_length_b   8.405
_cell_length_c   8.930
_cell_angle_alpha   62.281
_cell_angle_beta   62.425
_cell_angle_gamma   60.223
_symmetry_Int_Tables_number   1
_cell_volume   461.699
_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  0.357  0.351  0.935  1.0
  Li  Li1  1  0.173  0.766  0.629  1.0
  Li  Li2  1  0.764  0.431  0.629  1.0
  Fe  Fe3  1  0.166  0.157  0.539  1.0
  Fe  Fe4  1  0.643  0.645  0.070  1.0
  Fe  Fe5  1  0.847  0.859  0.443  1.0
  S  S6  1  0.042  0.462  0.750  1.0
  S  S7  1  0.458  0.753  0.748  1.0
  S  S8  1  0.753  0.042  0.745  1.0
  S  S9  1  0.253  0.959  0.247  1.0
  S  S10  1  0.542  0.256  0.245  1.0
  S  S11  1  0.959  0.542  0.248  1.0
  O  O12  1  0.108  0.510  0.086  1.0
  O  O13  1  0.298  0.108  0.087  1.0
  O  O14  1  0.005  0.340  0.696  1.0
  O  O15  1  0.515  0.299  0.080  1.0
  O  O16  1  0.023  0.656  0.608  1.0
  O  O17  1  0.233  0.375  0.765  1.0
  O  O18  1  0.369  0.634  0.757  1.0
  O  O19  1  0.335  0.960  0.697  1.0
  O  O20  1  0.640  0.238  0.755  1.0
  O  O21  1  0.050  0.977  0.298  1.0
  O  O22  1  0.275  0.966  0.404  1.0
  O  O23  1  0.352  0.283  0.392  1.0
  O  O24  1  0.653  0.713  0.608  1.0
  O  O25  1  0.721  0.022  0.604  1.0
  O  O26  1  0.964  0.004  0.698  1.0
  O  O27  1  0.383  0.761  0.233  1.0
  O  O28  1  0.671  0.051  0.299  1.0
  O  O29  1  0.624  0.384  0.234  1.0
  O  O30  1  0.761  0.622  0.234  1.0
  O  O31  1  0.968  0.356  0.403  1.0
  O  O32  1  0.486  0.701  0.918  1.0
  O  O33  1  0.975  0.676  0.302  1.0
  O  O34  1  0.700  0.896  0.916  1.0
  O  O35  1  0.888  0.491  0.917  1.0
[/CIF]
.
The compound described by Li1.0Fe(SO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. In the third Li site, Li(3) is bonded to one O(13), one O(20), one O(3), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-48°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-50°. In the fourth S site, S(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-44°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. In the sixth S site, S(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one S(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one S(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one S(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(1), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.397
_cell_length_b   8.405
_cell_length_c   8.930
_cell_angle_alpha   62.281
_cell_angle_beta   62.425
_cell_angle_gamma   60.223
_symmetry_Int_Tables_number   1
_cell_volume   461.699
_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  0.357  0.351  0.935  1.0
  Li  Li1  1  0.173  0.766  0.629  1.0
  Li  Li2  1  0.764  0.431  0.629  1.0
  Fe  Fe3  1  0.166  0.157  0.539  1.0
  Fe  Fe4  1  0.643  0.645  0.070  1.0
  Fe  Fe5  1  0.847  0.859  0.443  1.0
  S  S6  1  0.042  0.462  0.750  1.0
  S  S7  1  0.458  0.753  0.748  1.0
  S  S8  1  0.753  0.042  0.745  1.0
  S  S9  1  0.253  0.959  0.247  1.0
  S  S10  1  0.542  0.256  0.245  1.0
  S  S11  1  0.959  0.542  0.248  1.0
  O  O12  1  0.108  0.510  0.086  1.0
  O  O13  1  0.298  0.108  0.087  1.0
  O  O14  1  0.005  0.340  0.696  1.0
  O  O15  1  0.515  0.299  0.080  1.0
  O  O16  1  0.023  0.656  0.608  1.0
  O  O17  1  0.233  0.375  0.765  1.0
  O  O18  1  0.369  0.634  0.757  1.0
  O  O19  1  0.335  0.960  0.697  1.0
  O  O20  1  0.640  0.238  0.755  1.0
  O  O21  1  0.050  0.977  0.298  1.0
  O  O22  1  0.275  0.966  0.404  1.0
  O  O23  1  0.352  0.283  0.392  1.0
  O  O24  1  0.653  0.713  0.608  1.0
  O  O25  1  0.721  0.022  0.604  1.0
  O  O26  1  0.964  0.004  0.698  1.0
  O  O27  1  0.383  0.761  0.233  1.0
  O  O28  1  0.671  0.051  0.299  1.0
  O  O29  1  0.624  0.384  0.234  1.0
  O  O30  1  0.761  0.622  0.234  1.0
  O  O31  1  0.968  0.356  0.403  1.0
  O  O32  1  0.486  0.701  0.918  1.0
  O  O33  1  0.975  0.676  0.302  1.0
  O  O34  1  0.700  0.896  0.916  1.0
  O  O35  1  0.888  0.491  0.917  1.0
[/CIF]
.