The material described by Li4TiMn2Ni3(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 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(19), and one O(24) atom. Ti(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form TiO6 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 two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Mn site, Mn(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 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,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form distorted NiO6 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 Ni site, Ni(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form distorted NiO6 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(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form distorted NiO6 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(2)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-49°. In the second P site, P(2) 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 Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-48°. In the third P site, P(3) 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 Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-48°. In the fourth P site, P(4) 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 Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-51°. In the fifth P site, P(5) 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 Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-53°. In the sixth P site, P(6) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Ni(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(1), and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(2), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(2), and one P(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Ti(1), one Mn(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Ni(1), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(2), one Ni(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Mn(2), one Ni(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one Mn(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Mn(2), one Ni(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(2), one Ni(3), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one Mn(1), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(4) atom. is represented by the CIF card [CIF]
data_Li4TiMn2Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.506
_cell_length_b   8.588
_cell_length_c   8.598
_cell_angle_alpha   61.758
_cell_angle_beta   62.099
_cell_angle_gamma   61.987
_symmetry_Int_Tables_number   1
_cell_volume   463.522
_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  0.252  0.647  0.848  1.0
  Li  Li1  1  0.708  0.350  0.150  1.0
  Li  Li2  1  0.352  0.148  0.708  1.0
  Li  Li3  1  0.149  0.706  0.352  1.0
  Ti  Ti4  1  0.148  0.149  0.155  1.0
  Mn  Mn5  1  0.983  0.003  0.998  1.0
  Mn  Mn6  1  0.512  0.499  0.495  1.0
  Ni  Ni7  1  0.856  0.853  0.851  1.0
  Ni  Ni8  1  0.644  0.648  0.644  1.0
  Ni  Ni9  1  0.355  0.350  0.353  1.0
  P  P10  1  0.755  0.042  0.455  1.0
  P  P11  1  0.447  0.752  0.041  1.0
  P  P12  1  0.051  0.457  0.756  1.0
  P  P13  1  0.953  0.553  0.255  1.0
  P  P14  1  0.552  0.252  0.954  1.0
  P  P15  1  0.253  0.953  0.554  1.0
  O  O16  1  0.882  0.496  0.710  1.0
  O  O17  1  0.698  0.888  0.478  1.0
  O  O18  1  0.949  0.733  0.086  1.0
  O  O19  1  0.449  0.701  0.892  1.0
  O  O20  1  0.012  0.382  0.191  1.0
  O  O21  1  0.762  0.558  0.406  1.0
  O  O22  1  0.741  0.097  0.925  1.0
  O  O23  1  0.532  0.416  0.773  1.0
  O  O24  1  0.825  0.007  0.603  1.0
  O  O25  1  0.402  0.758  0.562  1.0
  O  O26  1  0.908  0.081  0.251  1.0
  O  O27  1  0.609  0.813  0.989  1.0
  O  O28  1  0.383  0.181  0.019  1.0
  O  O29  1  0.099  0.926  0.747  1.0
  O  O30  1  0.596  0.240  0.434  1.0
  O  O31  1  0.185  0.011  0.388  1.0
  O  O32  1  0.435  0.593  0.237  1.0
  O  O33  1  0.247  0.909  0.085  1.0
  O  O34  1  0.245  0.428  0.595  1.0
  O  O35  1  0.040  0.602  0.816  1.0
  O  O36  1  0.530  0.312  0.107  1.0
  O  O37  1  0.079  0.254  0.912  1.0
  O  O38  1  0.317  0.105  0.527  1.0
  O  O39  1  0.105  0.522  0.323  1.0
[/CIF]
.
The material described by Li4TiMn2Ni3(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 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(19), and one O(24) atom. Ti(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form TiO6 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 two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Mn site, Mn(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 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,  a faceface with one Ni(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form distorted NiO6 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 Ni site, Ni(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form distorted NiO6 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(2)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form distorted NiO6 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(2)O6 octahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-49°. In the second P site, P(2) 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 Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-48°. In the third P site, P(3) 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 Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-48°. In the fourth P site, P(4) 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 Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-51°. In the fifth P site, P(5) 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 Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-53°. In the sixth P site, P(6) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Ni(1), and one P(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Ni(2), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Ni(1), and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(2), and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(2), one Ni(2), and one P(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Ti(1), one Mn(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ni(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Ni(1), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(2), one Ni(3), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Mn(2), one Ni(3), and one P(2) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one Mn(1), and one P(2) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Mn(2), one Ni(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(2), one Ni(3), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one Mn(1), and one P(3) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(3), one Ni(3), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(4), one Ni(3), and one P(4) atom. is represented by the CIF card [CIF]
data_Li4TiMn2Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.506
_cell_length_b   8.588
_cell_length_c   8.598
_cell_angle_alpha   61.758
_cell_angle_beta   62.099
_cell_angle_gamma   61.987
_symmetry_Int_Tables_number   1
_cell_volume   463.522
_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  0.252  0.647  0.848  1.0
  Li  Li1  1  0.708  0.350  0.150  1.0
  Li  Li2  1  0.352  0.148  0.708  1.0
  Li  Li3  1  0.149  0.706  0.352  1.0
  Ti  Ti4  1  0.148  0.149  0.155  1.0
  Mn  Mn5  1  0.983  0.003  0.998  1.0
  Mn  Mn6  1  0.512  0.499  0.495  1.0
  Ni  Ni7  1  0.856  0.853  0.851  1.0
  Ni  Ni8  1  0.644  0.648  0.644  1.0
  Ni  Ni9  1  0.355  0.350  0.353  1.0
  P  P10  1  0.755  0.042  0.455  1.0
  P  P11  1  0.447  0.752  0.041  1.0
  P  P12  1  0.051  0.457  0.756  1.0
  P  P13  1  0.953  0.553  0.255  1.0
  P  P14  1  0.552  0.252  0.954  1.0
  P  P15  1  0.253  0.953  0.554  1.0
  O  O16  1  0.882  0.496  0.710  1.0
  O  O17  1  0.698  0.888  0.478  1.0
  O  O18  1  0.949  0.733  0.086  1.0
  O  O19  1  0.449  0.701  0.892  1.0
  O  O20  1  0.012  0.382  0.191  1.0
  O  O21  1  0.762  0.558  0.406  1.0
  O  O22  1  0.741  0.097  0.925  1.0
  O  O23  1  0.532  0.416  0.773  1.0
  O  O24  1  0.825  0.007  0.603  1.0
  O  O25  1  0.402  0.758  0.562  1.0
  O  O26  1  0.908  0.081  0.251  1.0
  O  O27  1  0.609  0.813  0.989  1.0
  O  O28  1  0.383  0.181  0.019  1.0
  O  O29  1  0.099  0.926  0.747  1.0
  O  O30  1  0.596  0.240  0.434  1.0
  O  O31  1  0.185  0.011  0.388  1.0
  O  O32  1  0.435  0.593  0.237  1.0
  O  O33  1  0.247  0.909  0.085  1.0
  O  O34  1  0.245  0.428  0.595  1.0
  O  O35  1  0.040  0.602  0.816  1.0
  O  O36  1  0.530  0.312  0.107  1.0
  O  O37  1  0.079  0.254  0.912  1.0
  O  O38  1  0.317  0.105  0.527  1.0
  O  O39  1  0.105  0.522  0.323  1.0
[/CIF]
.