The structure described by Li4WMn2Fe3P6O24 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(24), 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(1), one O(11), one O(15), and one O(17) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(2), and one O(21) 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(3) atom. W(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 WO6 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 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(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 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 W(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. 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, and  a faceface with one Fe(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 second Fe site, Fe(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 FeO6 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 octahedra. In the third Fe site, Fe(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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-52°. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-50°. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(3), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Fe(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 Mn(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(2), and one P(2) 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 Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) 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 Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one W(1), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one W(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Mn(1), one Fe(2), and one P(3) atom to form distorted corner-sharing OLiMnFeP trigonal pyramids. 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 Fe(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one W(1) and one P(3) 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 Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(4), one W(1), one Mn(1), and one P(5) 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 Fe(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 Fe(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Li(3), one W(1), one Mn(1), and one P(6) atom to form distorted corner-sharing OLiMnPW trigonal pyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(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 Fe(1), and one P(5) atom. is represented by the CIF card [CIF]
data_Li4Mn2Fe3P6WO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.583
_cell_length_b   8.639
_cell_length_c   8.698
_cell_angle_alpha   63.241
_cell_angle_beta   63.527
_cell_angle_gamma   63.677
_symmetry_Int_Tables_number   1
_cell_volume   491.109
_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  0.254  0.650  0.848  1.0
  Li  Li1  1  0.702  0.355  0.155  1.0
  Li  Li2  1  0.356  0.154  0.707  1.0
  Li  Li3  1  0.153  0.702  0.364  1.0
  Mn  Mn4  1  0.979  0.002  0.990  1.0
  Mn  Mn5  1  0.514  0.502  0.496  1.0
  Fe  Fe6  1  0.651  0.650  0.646  1.0
  Fe  Fe7  1  0.851  0.851  0.850  1.0
  Fe  Fe8  1  0.346  0.343  0.348  1.0
  P  P9  1  0.950  0.557  0.253  1.0
  P  P10  1  0.555  0.256  0.946  1.0
  P  P11  1  0.254  0.946  0.557  1.0
  P  P12  1  0.752  0.048  0.455  1.0
  P  P13  1  0.444  0.749  0.051  1.0
  P  P14  1  0.057  0.453  0.754  1.0
  W  W15  1  0.146  0.147  0.150  1.0
  O  O16  1  0.529  0.315  0.101  1.0
  O  O17  1  0.321  0.098  0.528  1.0
  O  O18  1  0.099  0.528  0.324  1.0
  O  O19  1  0.948  0.734  0.088  1.0
  O  O20  1  0.002  0.392  0.188  1.0
  O  O21  1  0.762  0.566  0.397  1.0
  O  O22  1  0.737  0.102  0.923  1.0
  O  O23  1  0.546  0.416  0.767  1.0
  O  O24  1  0.827  0.010  0.600  1.0
  O  O25  1  0.399  0.755  0.573  1.0
  O  O26  1  0.902  0.081  0.254  1.0
  O  O27  1  0.603  0.813  0.002  1.0
  O  O28  1  0.389  0.190  0.994  1.0
  O  O29  1  0.104  0.923  0.745  1.0
  O  O30  1  0.601  0.241  0.432  1.0
  O  O31  1  0.189  0.991  0.398  1.0
  O  O32  1  0.432  0.593  0.240  1.0
  O  O33  1  0.248  0.902  0.092  1.0
  O  O34  1  0.244  0.428  0.597  1.0
  O  O35  1  0.043  0.595  0.821  1.0
  O  O36  1  0.082  0.252  0.902  1.0
  O  O37  1  0.891  0.494  0.705  1.0
  O  O38  1  0.691  0.896  0.481  1.0
  O  O39  1  0.448  0.697  0.902  1.0
[/CIF]
.
The structure described by Li4WMn2Fe3P6O24 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(24), 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(1), one O(11), one O(15), and one O(17) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(2), and one O(21) 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(3) atom. W(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 WO6 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 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(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 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 W(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. 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, and  a faceface with one Fe(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 second Fe site, Fe(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 FeO6 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 octahedra. In the third Fe site, Fe(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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-52°. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-50°. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-49°. 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 W(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(3), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(4), one Fe(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 Mn(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one W(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mn(1), one Fe(2), and one P(2) 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 Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) 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 Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one W(1), one Mn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one W(1) and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Mn(1), one Fe(2), and one P(3) atom to form distorted corner-sharing OLiMnFeP trigonal pyramids. 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 Fe(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one W(1) and one P(3) 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 Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(4), one W(1), one Mn(1), and one P(5) 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 Fe(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 Fe(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded to one Li(3), one W(1), one Mn(1), and one P(6) atom to form distorted corner-sharing OLiMnPW trigonal pyramids. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Fe(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 Fe(1), and one P(5) atom. is represented by the CIF card [CIF]
data_Li4Mn2Fe3P6WO24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.583
_cell_length_b   8.639
_cell_length_c   8.698
_cell_angle_alpha   63.241
_cell_angle_beta   63.527
_cell_angle_gamma   63.677
_symmetry_Int_Tables_number   1
_cell_volume   491.109
_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  0.254  0.650  0.848  1.0
  Li  Li1  1  0.702  0.355  0.155  1.0
  Li  Li2  1  0.356  0.154  0.707  1.0
  Li  Li3  1  0.153  0.702  0.364  1.0
  Mn  Mn4  1  0.979  0.002  0.990  1.0
  Mn  Mn5  1  0.514  0.502  0.496  1.0
  Fe  Fe6  1  0.651  0.650  0.646  1.0
  Fe  Fe7  1  0.851  0.851  0.850  1.0
  Fe  Fe8  1  0.346  0.343  0.348  1.0
  P  P9  1  0.950  0.557  0.253  1.0
  P  P10  1  0.555  0.256  0.946  1.0
  P  P11  1  0.254  0.946  0.557  1.0
  P  P12  1  0.752  0.048  0.455  1.0
  P  P13  1  0.444  0.749  0.051  1.0
  P  P14  1  0.057  0.453  0.754  1.0
  W  W15  1  0.146  0.147  0.150  1.0
  O  O16  1  0.529  0.315  0.101  1.0
  O  O17  1  0.321  0.098  0.528  1.0
  O  O18  1  0.099  0.528  0.324  1.0
  O  O19  1  0.948  0.734  0.088  1.0
  O  O20  1  0.002  0.392  0.188  1.0
  O  O21  1  0.762  0.566  0.397  1.0
  O  O22  1  0.737  0.102  0.923  1.0
  O  O23  1  0.546  0.416  0.767  1.0
  O  O24  1  0.827  0.010  0.600  1.0
  O  O25  1  0.399  0.755  0.573  1.0
  O  O26  1  0.902  0.081  0.254  1.0
  O  O27  1  0.603  0.813  0.002  1.0
  O  O28  1  0.389  0.190  0.994  1.0
  O  O29  1  0.104  0.923  0.745  1.0
  O  O30  1  0.601  0.241  0.432  1.0
  O  O31  1  0.189  0.991  0.398  1.0
  O  O32  1  0.432  0.593  0.240  1.0
  O  O33  1  0.248  0.902  0.092  1.0
  O  O34  1  0.244  0.428  0.597  1.0
  O  O35  1  0.043  0.595  0.821  1.0
  O  O36  1  0.082  0.252  0.902  1.0
  O  O37  1  0.891  0.494  0.705  1.0
  O  O38  1  0.691  0.896  0.481  1.0
  O  O39  1  0.448  0.697  0.902  1.0
[/CIF]
.