The structure described by Li6CrMn3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(20), and one O(24) atom. Cr(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form CrO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form MnO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted MnO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 30-45°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 28-44°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 28-49°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 24-45°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 24-41°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 21-42°. 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(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Mn(2), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(16)Li3MnP trigonal bipyramid and  an edgeedge with one O(14)Li2MnP trigonal pyramid. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(6), one Cr(1), and one P(4) atom to form distorted OLi3CrP trigonal bipyramids that share  a cornercorner with one O(14)Li2MnP trigonal pyramid and  an edgeedge with one O(16)Li3MnP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Cr(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Mn(1), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(11)Li3CrP trigonal bipyramid and  an edgeedge with one O(9)Li2MnP trigonal pyramid. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Cr(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one Mn(3), and one P(4) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(9)Li2MnP trigonal pyramid and  an edgeedge with one O(11)Li3CrP trigonal bipyramid. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(5), one Li(6), one Cr(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Mn(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Mn(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Cr(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Mn(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Mn(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6Mn3Cr(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.502
_cell_length_b   8.598
_cell_length_c   8.773
_cell_angle_alpha   60.758
_cell_angle_beta   61.782
_cell_angle_gamma   61.414
_symmetry_Int_Tables_number   1
_cell_volume   466.808
_cell_formula_units_Z   1
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  0.007  0.984  0.977  1.0
  Li  Li1  1  0.661  0.839  0.247  1.0
  Li  Li2  1  0.512  0.496  0.521  1.0
  Li  Li3  1  0.341  0.162  0.752  1.0
  Li  Li4  1  0.160  0.740  0.347  1.0
  Li  Li5  1  0.749  0.343  0.149  1.0
  Mn  Mn6  1  0.856  0.859  0.856  1.0
  Mn  Mn7  1  0.641  0.641  0.646  1.0
  Mn  Mn8  1  0.356  0.349  0.352  1.0
  Cr  Cr9  1  0.147  0.146  0.144  1.0
  P  P10  1  0.554  0.250  0.947  1.0
  P  P11  1  0.249  0.951  0.547  1.0
  P  P12  1  0.956  0.542  0.250  1.0
  P  P13  1  0.037  0.465  0.754  1.0
  P  P14  1  0.748  0.038  0.455  1.0
  P  P15  1  0.459  0.753  0.046  1.0
  O  O16  1  0.494  0.720  0.877  1.0
  O  O17  1  0.874  0.492  0.703  1.0
  O  O18  1  0.741  0.076  0.940  1.0
  O  O19  1  0.708  0.874  0.469  1.0
  O  O20  1  0.568  0.412  0.760  1.0
  O  O21  1  0.389  0.195  0.982  1.0
  O  O22  1  0.091  0.930  0.733  1.0
  O  O23  1  0.423  0.766  0.552  1.0
  O  O24  1  0.762  0.562  0.400  1.0
  O  O25  1  0.000  0.629  0.805  1.0
  O  O26  1  0.058  0.271  0.918  1.0
  O  O27  1  0.778  0.009  0.624  1.0
  O  O28  1  0.199  0.983  0.385  1.0
  O  O29  1  0.941  0.738  0.098  1.0
  O  O30  1  0.993  0.384  0.190  1.0
  O  O31  1  0.230  0.442  0.599  1.0
  O  O32  1  0.583  0.232  0.426  1.0
  O  O33  1  0.912  0.066  0.270  1.0
  O  O34  1  0.621  0.797  0.035  1.0
  O  O35  1  0.436  0.584  0.233  1.0
  O  O36  1  0.302  0.114  0.521  1.0
  O  O37  1  0.264  0.913  0.074  1.0
  O  O38  1  0.117  0.507  0.313  1.0
  O  O39  1  0.534  0.300  0.103  1.0
[/CIF]
.
The structure described by Li6CrMn3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(20), and one O(24) atom. Cr(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form CrO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form MnO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form distorted MnO6 octahedra that share  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,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 30-45°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 28-44°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 28-49°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 24-45°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 24-41°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Cr(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 21-42°. 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(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Cr(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Mn(2), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(16)Li3MnP trigonal bipyramid and  an edgeedge with one O(14)Li2MnP trigonal pyramid. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(6), one Cr(1), and one P(4) atom to form distorted OLi3CrP trigonal bipyramids that share  a cornercorner with one O(14)Li2MnP trigonal pyramid and  an edgeedge with one O(16)Li3MnP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Cr(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Mn(1), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(11)Li3CrP trigonal bipyramid and  an edgeedge with one O(9)Li2MnP trigonal pyramid. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Cr(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded to one Li(3), one Li(4), one Li(5), one Mn(3), and one P(4) atom to form distorted OLi3MnP trigonal bipyramids that share  a cornercorner with one O(9)Li2MnP trigonal pyramid and  an edgeedge with one O(11)Li3CrP trigonal bipyramid. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Li(5), one Li(6), one Cr(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Mn(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Mn(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Cr(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Mn(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Mn(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6Mn3Cr(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.502
_cell_length_b   8.598
_cell_length_c   8.773
_cell_angle_alpha   60.758
_cell_angle_beta   61.782
_cell_angle_gamma   61.414
_symmetry_Int_Tables_number   1
_cell_volume   466.808
_cell_formula_units_Z   1
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  0.007  0.984  0.977  1.0
  Li  Li1  1  0.661  0.839  0.247  1.0
  Li  Li2  1  0.512  0.496  0.521  1.0
  Li  Li3  1  0.341  0.162  0.752  1.0
  Li  Li4  1  0.160  0.740  0.347  1.0
  Li  Li5  1  0.749  0.343  0.149  1.0
  Mn  Mn6  1  0.856  0.859  0.856  1.0
  Mn  Mn7  1  0.641  0.641  0.646  1.0
  Mn  Mn8  1  0.356  0.349  0.352  1.0
  Cr  Cr9  1  0.147  0.146  0.144  1.0
  P  P10  1  0.554  0.250  0.947  1.0
  P  P11  1  0.249  0.951  0.547  1.0
  P  P12  1  0.956  0.542  0.250  1.0
  P  P13  1  0.037  0.465  0.754  1.0
  P  P14  1  0.748  0.038  0.455  1.0
  P  P15  1  0.459  0.753  0.046  1.0
  O  O16  1  0.494  0.720  0.877  1.0
  O  O17  1  0.874  0.492  0.703  1.0
  O  O18  1  0.741  0.076  0.940  1.0
  O  O19  1  0.708  0.874  0.469  1.0
  O  O20  1  0.568  0.412  0.760  1.0
  O  O21  1  0.389  0.195  0.982  1.0
  O  O22  1  0.091  0.930  0.733  1.0
  O  O23  1  0.423  0.766  0.552  1.0
  O  O24  1  0.762  0.562  0.400  1.0
  O  O25  1  0.000  0.629  0.805  1.0
  O  O26  1  0.058  0.271  0.918  1.0
  O  O27  1  0.778  0.009  0.624  1.0
  O  O28  1  0.199  0.983  0.385  1.0
  O  O29  1  0.941  0.738  0.098  1.0
  O  O30  1  0.993  0.384  0.190  1.0
  O  O31  1  0.230  0.442  0.599  1.0
  O  O32  1  0.583  0.232  0.426  1.0
  O  O33  1  0.912  0.066  0.270  1.0
  O  O34  1  0.621  0.797  0.035  1.0
  O  O35  1  0.436  0.584  0.233  1.0
  O  O36  1  0.302  0.114  0.521  1.0
  O  O37  1  0.264  0.913  0.074  1.0
  O  O38  1  0.117  0.507  0.313  1.0
  O  O39  1  0.534  0.300  0.103  1.0
[/CIF]
.