The material structure described by LiMn(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(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form distorted LiO6 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 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(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 Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-66°. 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 LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(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 Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. There are three inequivalent Mn sites. In the first Mn site, Mn(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 distorted MnO6 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 Mn site, Mn(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 MnO6 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 Mn site, Mn(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 MnO6 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(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 27-49°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(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 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(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 30-49°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-44°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(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 Mn(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one S(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Mn(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Mn(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.313
_cell_length_b   8.368
_cell_length_c   8.958
_cell_angle_alpha   90.125
_cell_angle_beta   117.461
_cell_angle_gamma   118.369
_symmetry_Int_Tables_number   1
_cell_volume   466.563
_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  0.699  0.827  0.535  1.0
  Li  Li1  1  0.408  0.816  0.628  1.0
  Li  Li2  1  0.041  0.216  0.635  1.0
  Mn  Mn3  1  0.302  0.659  0.950  1.0
  Mn  Mn4  1  0.713  0.357  0.067  1.0
  Mn  Mn5  1  0.302  0.153  0.448  1.0
  S  S6  1  0.218  0.959  0.756  1.0
  S  S7  1  0.491  0.534  0.749  1.0
  S  S8  1  0.770  0.243  0.745  1.0
  S  S9  1  0.207  0.752  0.254  1.0
  S  S10  1  0.504  0.466  0.242  1.0
  S  S11  1  0.811  0.056  0.257  1.0
  O  O12  1  0.621  0.904  0.098  1.0
  O  O13  1  0.187  0.695  0.084  1.0
  O  O14  1  0.042  0.989  0.702  1.0
  O  O15  1  0.371  0.483  0.065  1.0
  O  O16  1  0.269  0.963  0.614  1.0
  O  O17  1  0.149  0.764  0.780  1.0
  O  O18  1  0.380  0.628  0.771  1.0
  O  O19  1  0.627  0.652  0.688  1.0
  O  O20  1  0.976  0.355  0.751  1.0
  O  O21  1  0.277  0.956  0.285  1.0
  O  O22  1  0.364  0.726  0.400  1.0
  O  O23  1  0.670  0.648  0.371  1.0
  O  O24  1  0.307  0.342  0.617  1.0
  O  O25  1  0.614  0.283  0.605  1.0
  O  O26  1  0.691  0.041  0.708  1.0
  O  O27  1  0.992  0.634  0.229  1.0
  O  O28  1  0.350  0.335  0.289  1.0
  O  O29  1  0.602  0.365  0.214  1.0
  O  O30  1  0.873  0.247  0.228  1.0
  O  O31  1  0.782  0.049  0.408  1.0
  O  O32  1  0.610  0.509  0.920  1.0
  O  O33  1  0.991  0.028  0.294  1.0
  O  O34  1  0.814  0.317  0.920  1.0
  O  O35  1  0.411  0.099  0.921  1.0
[/CIF]
.
The material structure described by LiMn(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(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form distorted LiO6 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 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(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 Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-66°. 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 LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(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 Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. There are three inequivalent Mn sites. In the first Mn site, Mn(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 distorted MnO6 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 Mn site, Mn(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 MnO6 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 Mn site, Mn(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 MnO6 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(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 27-49°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(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 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(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 30-49°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-44°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one S(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(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 Mn(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one S(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Mn(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Mn(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(2) and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.313
_cell_length_b   8.368
_cell_length_c   8.958
_cell_angle_alpha   90.125
_cell_angle_beta   117.461
_cell_angle_gamma   118.369
_symmetry_Int_Tables_number   1
_cell_volume   466.563
_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  0.699  0.827  0.535  1.0
  Li  Li1  1  0.408  0.816  0.628  1.0
  Li  Li2  1  0.041  0.216  0.635  1.0
  Mn  Mn3  1  0.302  0.659  0.950  1.0
  Mn  Mn4  1  0.713  0.357  0.067  1.0
  Mn  Mn5  1  0.302  0.153  0.448  1.0
  S  S6  1  0.218  0.959  0.756  1.0
  S  S7  1  0.491  0.534  0.749  1.0
  S  S8  1  0.770  0.243  0.745  1.0
  S  S9  1  0.207  0.752  0.254  1.0
  S  S10  1  0.504  0.466  0.242  1.0
  S  S11  1  0.811  0.056  0.257  1.0
  O  O12  1  0.621  0.904  0.098  1.0
  O  O13  1  0.187  0.695  0.084  1.0
  O  O14  1  0.042  0.989  0.702  1.0
  O  O15  1  0.371  0.483  0.065  1.0
  O  O16  1  0.269  0.963  0.614  1.0
  O  O17  1  0.149  0.764  0.780  1.0
  O  O18  1  0.380  0.628  0.771  1.0
  O  O19  1  0.627  0.652  0.688  1.0
  O  O20  1  0.976  0.355  0.751  1.0
  O  O21  1  0.277  0.956  0.285  1.0
  O  O22  1  0.364  0.726  0.400  1.0
  O  O23  1  0.670  0.648  0.371  1.0
  O  O24  1  0.307  0.342  0.617  1.0
  O  O25  1  0.614  0.283  0.605  1.0
  O  O26  1  0.691  0.041  0.708  1.0
  O  O27  1  0.992  0.634  0.229  1.0
  O  O28  1  0.350  0.335  0.289  1.0
  O  O29  1  0.602  0.365  0.214  1.0
  O  O30  1  0.873  0.247  0.228  1.0
  O  O31  1  0.782  0.049  0.408  1.0
  O  O32  1  0.610  0.509  0.920  1.0
  O  O33  1  0.991  0.028  0.294  1.0
  O  O34  1  0.814  0.317  0.920  1.0
  O  O35  1  0.411  0.099  0.921  1.0
[/CIF]
.