The material structure described by LiMnP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(18), one O(26), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(26), and one O(5) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(20), one O(22), and one O(24) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(19), and one O(5) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(14), one O(15), one O(25), one O(4), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  an edgeedge with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Mn site, Mn(2) is bonded to one O(15), one O(16), one O(17), one O(18), one O(24), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the third Mn site, Mn(3) is bonded to one O(13), one O(19), one O(20), one O(21), one O(22), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(21), one O(23), one O(26), one O(28), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(27), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-50°. In the second P site, P(2) is bonded to one O(2), one O(22), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-52°. In the third P site, P(3) is bonded to one O(20), one O(23), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-51°. In the fourth P site, P(4) is bonded to one O(18), one O(21), one O(26), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the fifth P site, P(5) is bonded to one O(11), one O(13), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-48°. In the sixth P site, P(6) is bonded to one O(12), one O(16), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-52°. In the seventh P site, P(7) is bonded to one O(1), one O(14), one O(17), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the eighth P site, P(8) is bonded to one O(10), one O(11), one O(15), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one P(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(7) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(3) and one P(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(4), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(8) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(5) and one P(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(4), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(7) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(3), and one P(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(2) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(1) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Mn(4), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. is represented by the CIF card [CIF]
data_LiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.238
_cell_length_b   9.258
_cell_length_c   10.459
_cell_angle_alpha   113.028
_cell_angle_beta   86.904
_cell_angle_gamma   108.402
_symmetry_Int_Tables_number   1
_cell_volume   525.838
_cell_formula_units_Z   4
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  0.026  0.203  0.497  1.0
  Li  Li1  1  0.377  0.936  0.407  1.0
  Li  Li2  1  0.531  0.497  0.981  1.0
  Li  Li3  1  0.927  0.861  0.527  1.0
  Mn  Mn4  1  0.272  0.901  0.780  1.0
  Mn  Mn5  1  0.363  0.511  0.744  1.0
  Mn  Mn6  1  0.633  0.478  0.245  1.0
  Mn  Mn7  1  0.735  0.089  0.216  1.0
  P  P8  1  0.880  0.554  0.691  1.0
  P  P9  1  0.697  0.192  0.950  1.0
  P  P10  1  0.935  0.800  0.216  1.0
  P  P11  1  0.565  0.296  0.452  1.0
  P  P12  1  0.116  0.434  0.300  1.0
  P  P13  1  0.312  0.795  0.043  1.0
  P  P14  1  0.081  0.185  0.779  1.0
  P  P15  1  0.425  0.700  0.538  1.0
  O  O16  1  0.978  0.104  0.631  1.0
  O  O17  1  0.920  0.269  0.886  1.0
  O  O18  1  0.948  0.503  0.267  1.0
  O  O19  1  0.991  0.729  0.699  1.0
  O  O20  1  0.056  0.865  0.357  1.0
  O  O21  1  0.083  0.713  0.100  1.0
  O  O22  1  0.044  0.472  0.711  1.0
  O  O23  1  0.008  0.263  0.304  1.0
  O  O24  1  0.258  0.877  0.957  1.0
  O  O25  1  0.359  0.851  0.557  1.0
  O  O26  1  0.215  0.541  0.458  1.0
  O  O27  1  0.456  0.922  0.179  1.0
  O  O28  1  0.316  0.451  0.212  1.0
  O  O29  1  0.122  0.064  0.830  1.0
  O  O30  1  0.433  0.695  0.685  1.0
  O  O31  1  0.405  0.657  0.963  1.0
  O  O32  1  0.298  0.334  0.804  1.0
  O  O33  1  0.359  0.312  0.530  1.0
  O  O34  1  0.633  0.684  0.463  1.0
  O  O35  1  0.709  0.659  0.189  1.0
  O  O36  1  0.555  0.299  0.307  1.0
  O  O37  1  0.605  0.333  0.025  1.0
  O  O38  1  0.902  0.935  0.181  1.0
  O  O39  1  0.682  0.536  0.781  1.0
  O  O40  1  0.553  0.056  0.819  1.0
  O  O41  1  0.630  0.142  0.430  1.0
  O  O42  1  0.776  0.453  0.534  1.0
  O  O43  1  0.758  0.121  0.045  1.0
[/CIF]
.
The material structure described by LiMnP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(18), one O(26), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(26), and one O(5) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(20), one O(22), and one O(24) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(19), and one O(5) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(14), one O(15), one O(25), one O(4), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  an edgeedge with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Mn site, Mn(2) is bonded to one O(15), one O(16), one O(17), one O(18), one O(24), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the third Mn site, Mn(3) is bonded to one O(13), one O(19), one O(20), one O(21), one O(22), and one O(3) atom to form MnO6 octahedra that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and corners with two equivalent P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(21), one O(23), one O(26), one O(28), and one O(8) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(27), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-50°. In the second P site, P(2) is bonded to one O(2), one O(22), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-52°. In the third P site, P(3) is bonded to one O(20), one O(23), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-51°. In the fourth P site, P(4) is bonded to one O(18), one O(21), one O(26), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the fifth P site, P(5) is bonded to one O(11), one O(13), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-48°. In the sixth P site, P(6) is bonded to one O(12), one O(16), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-52°. In the seventh P site, P(7) is bonded to one O(1), one O(14), one O(17), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-50°. In the eighth P site, P(8) is bonded to one O(10), one O(11), one O(15), and one O(19) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(5)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one P(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one P(7) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(3) and one P(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(3) and one P(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(4), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(8) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(5) and one P(8) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(4), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(7) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(8) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(7) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(3), and one P(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), and one P(2) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one P(1) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Mn(4), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Mn(4) and one P(2) atom. is represented by the CIF card [CIF]
data_LiMnP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.238
_cell_length_b   9.258
_cell_length_c   10.459
_cell_angle_alpha   113.028
_cell_angle_beta   86.904
_cell_angle_gamma   108.402
_symmetry_Int_Tables_number   1
_cell_volume   525.838
_cell_formula_units_Z   4
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  0.026  0.203  0.497  1.0
  Li  Li1  1  0.377  0.936  0.407  1.0
  Li  Li2  1  0.531  0.497  0.981  1.0
  Li  Li3  1  0.927  0.861  0.527  1.0
  Mn  Mn4  1  0.272  0.901  0.780  1.0
  Mn  Mn5  1  0.363  0.511  0.744  1.0
  Mn  Mn6  1  0.633  0.478  0.245  1.0
  Mn  Mn7  1  0.735  0.089  0.216  1.0
  P  P8  1  0.880  0.554  0.691  1.0
  P  P9  1  0.697  0.192  0.950  1.0
  P  P10  1  0.935  0.800  0.216  1.0
  P  P11  1  0.565  0.296  0.452  1.0
  P  P12  1  0.116  0.434  0.300  1.0
  P  P13  1  0.312  0.795  0.043  1.0
  P  P14  1  0.081  0.185  0.779  1.0
  P  P15  1  0.425  0.700  0.538  1.0
  O  O16  1  0.978  0.104  0.631  1.0
  O  O17  1  0.920  0.269  0.886  1.0
  O  O18  1  0.948  0.503  0.267  1.0
  O  O19  1  0.991  0.729  0.699  1.0
  O  O20  1  0.056  0.865  0.357  1.0
  O  O21  1  0.083  0.713  0.100  1.0
  O  O22  1  0.044  0.472  0.711  1.0
  O  O23  1  0.008  0.263  0.304  1.0
  O  O24  1  0.258  0.877  0.957  1.0
  O  O25  1  0.359  0.851  0.557  1.0
  O  O26  1  0.215  0.541  0.458  1.0
  O  O27  1  0.456  0.922  0.179  1.0
  O  O28  1  0.316  0.451  0.212  1.0
  O  O29  1  0.122  0.064  0.830  1.0
  O  O30  1  0.433  0.695  0.685  1.0
  O  O31  1  0.405  0.657  0.963  1.0
  O  O32  1  0.298  0.334  0.804  1.0
  O  O33  1  0.359  0.312  0.530  1.0
  O  O34  1  0.633  0.684  0.463  1.0
  O  O35  1  0.709  0.659  0.189  1.0
  O  O36  1  0.555  0.299  0.307  1.0
  O  O37  1  0.605  0.333  0.025  1.0
  O  O38  1  0.902  0.935  0.181  1.0
  O  O39  1  0.682  0.536  0.781  1.0
  O  O40  1  0.553  0.056  0.819  1.0
  O  O41  1  0.630  0.142  0.430  1.0
  O  O42  1  0.776  0.453  0.534  1.0
  O  O43  1  0.758  0.121  0.045  1.0
[/CIF]
.