The structure described by Li4V2CrMn3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), one O(15), and one O(5) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(13), one O(19), one O(2), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(17), one O(18), and one O(3) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom to form distorted VO6 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,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Cr(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. In the second V site, V(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form VO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Mn(1)O6 pentagonal pyramid. Cr(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted MnO6 pentagonal pyramids 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-49°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-48°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-51°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 37-51°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 23-47°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 41-51°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one P(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one Mn(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), one Mn(1), and one P(3) atom. In the eleventh O site, O(11) is bonded to one Li(2), one V(1), one Cr(1), and one P(4) atom to form distorted edge-sharing OLiVCrP trigonal pyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(3), one Cr(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one Mn(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one V(2), one Mn(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(4), one V(2), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Li(4), one V(1), one Cr(1), and one P(5) atom to form distorted edge-sharing OLiVCrP trigonal pyramids. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(3), one V(2), one Mn(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Li(3), one V(1), one Cr(1), and one P(6) atom to form distorted edge-sharing OLiVCrP trigonal pyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(5) atom. is represented by the CIF card [CIF]
data_Li4Mn3V2Cr(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.458
_cell_length_b   8.524
_cell_length_c   8.537
_cell_angle_alpha   63.649
_cell_angle_beta   64.160
_cell_angle_gamma   64.185
_symmetry_Int_Tables_number   1
_cell_volume   473.502
_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  0.753  0.145  0.352  1.0
  Li  Li1  1  0.265  0.858  0.652  1.0
  Li  Li2  1  0.646  0.263  0.863  1.0
  Li  Li3  1  0.865  0.645  0.265  1.0
  Mn  Mn4  1  0.348  0.348  0.345  1.0
  Mn  Mn5  1  0.151  0.153  0.151  1.0
  Mn  Mn6  1  0.656  0.658  0.661  1.0
  V  V7  1  0.009  0.003  0.999  1.0
  V  V8  1  0.492  0.502  0.501  1.0
  Cr  Cr9  1  0.853  0.850  0.853  1.0
  P  P10  1  0.059  0.746  0.447  1.0
  P  P11  1  0.443  0.058  0.750  1.0
  P  P12  1  0.747  0.444  0.058  1.0
  P  P13  1  0.244  0.558  0.940  1.0
  P  P14  1  0.568  0.942  0.248  1.0
  P  P15  1  0.929  0.242  0.554  1.0
  O  O16  1  0.465  0.914  0.674  1.0
  O  O17  1  0.672  0.465  0.913  1.0
  O  O18  1  0.916  0.664  0.473  1.0
  O  O19  1  0.066  0.903  0.262  1.0
  O  O20  1  0.009  0.810  0.611  1.0
  O  O21  1  0.257  0.602  0.437  1.0
  O  O22  1  0.254  0.081  0.897  1.0
  O  O23  1  0.450  0.249  0.593  1.0
  O  O24  1  0.170  0.409  0.977  1.0
  O  O25  1  0.604  0.429  0.257  1.0
  O  O26  1  0.096  0.759  0.911  1.0
  O  O27  1  0.406  0.002  0.183  1.0
  O  O28  1  0.608  0.004  0.818  1.0
  O  O29  1  0.893  0.250  0.083  1.0
  O  O30  1  0.394  0.580  0.742  1.0
  O  O31  1  0.812  0.608  0.009  1.0
  O  O32  1  0.579  0.743  0.397  1.0
  O  O33  1  0.763  0.908  0.095  1.0
  O  O34  1  0.734  0.397  0.582  1.0
  O  O35  1  0.941  0.176  0.410  1.0
  O  O36  1  0.912  0.095  0.754  1.0
  O  O37  1  0.094  0.301  0.504  1.0
  O  O38  1  0.310  0.529  0.092  1.0
  O  O39  1  0.565  0.086  0.311  1.0
[/CIF]
.
The structure described by Li4V2CrMn3(PO4)6 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(20), one O(24), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(11), one O(15), and one O(5) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(13), one O(19), one O(2), and one O(21) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(17), one O(18), and one O(3) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(14), one O(18), one O(21), one O(4), and one O(7) atom to form distorted VO6 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,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Cr(1)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. In the second V site, V(2) is bonded to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom to form VO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Mn(1)O6 pentagonal pyramid. Cr(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(22), one O(23), one O(24), one O(6), and one O(8) atom to form distorted MnO6 pentagonal pyramids 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to one O(12), one O(14), one O(20), one O(4), one O(7), and one O(9) 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-49°. In the second P site, P(2) is bonded to one O(1), one O(13), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-48°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-51°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 37-51°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 23-47°. In the sixth P site, P(6) is bonded to one O(19), one O(20), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 41-51°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one P(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one V(1), one Mn(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one V(2), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), one Mn(1), and one P(3) atom. In the eleventh O site, O(11) is bonded to one Li(2), one V(1), one Cr(1), and one P(4) atom to form distorted edge-sharing OLiVCrP trigonal pyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(3), one Cr(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(1), one Mn(2), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(2), one V(2), one Mn(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(4), one V(2), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Li(4), one V(1), one Cr(1), and one P(5) atom to form distorted edge-sharing OLiVCrP trigonal pyramids. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(3), one V(2), one Mn(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Li(3), one V(1), one Cr(1), and one P(6) atom to form distorted edge-sharing OLiVCrP trigonal pyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(5) atom. is represented by the CIF card [CIF]
data_Li4Mn3V2Cr(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.458
_cell_length_b   8.524
_cell_length_c   8.537
_cell_angle_alpha   63.649
_cell_angle_beta   64.160
_cell_angle_gamma   64.185
_symmetry_Int_Tables_number   1
_cell_volume   473.502
_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  0.753  0.145  0.352  1.0
  Li  Li1  1  0.265  0.858  0.652  1.0
  Li  Li2  1  0.646  0.263  0.863  1.0
  Li  Li3  1  0.865  0.645  0.265  1.0
  Mn  Mn4  1  0.348  0.348  0.345  1.0
  Mn  Mn5  1  0.151  0.153  0.151  1.0
  Mn  Mn6  1  0.656  0.658  0.661  1.0
  V  V7  1  0.009  0.003  0.999  1.0
  V  V8  1  0.492  0.502  0.501  1.0
  Cr  Cr9  1  0.853  0.850  0.853  1.0
  P  P10  1  0.059  0.746  0.447  1.0
  P  P11  1  0.443  0.058  0.750  1.0
  P  P12  1  0.747  0.444  0.058  1.0
  P  P13  1  0.244  0.558  0.940  1.0
  P  P14  1  0.568  0.942  0.248  1.0
  P  P15  1  0.929  0.242  0.554  1.0
  O  O16  1  0.465  0.914  0.674  1.0
  O  O17  1  0.672  0.465  0.913  1.0
  O  O18  1  0.916  0.664  0.473  1.0
  O  O19  1  0.066  0.903  0.262  1.0
  O  O20  1  0.009  0.810  0.611  1.0
  O  O21  1  0.257  0.602  0.437  1.0
  O  O22  1  0.254  0.081  0.897  1.0
  O  O23  1  0.450  0.249  0.593  1.0
  O  O24  1  0.170  0.409  0.977  1.0
  O  O25  1  0.604  0.429  0.257  1.0
  O  O26  1  0.096  0.759  0.911  1.0
  O  O27  1  0.406  0.002  0.183  1.0
  O  O28  1  0.608  0.004  0.818  1.0
  O  O29  1  0.893  0.250  0.083  1.0
  O  O30  1  0.394  0.580  0.742  1.0
  O  O31  1  0.812  0.608  0.009  1.0
  O  O32  1  0.579  0.743  0.397  1.0
  O  O33  1  0.763  0.908  0.095  1.0
  O  O34  1  0.734  0.397  0.582  1.0
  O  O35  1  0.941  0.176  0.410  1.0
  O  O36  1  0.912  0.095  0.754  1.0
  O  O37  1  0.094  0.301  0.504  1.0
  O  O38  1  0.310  0.529  0.092  1.0
  O  O39  1  0.565  0.086  0.311  1.0
[/CIF]
.