The crystal structure described by Li5Ti3V2(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom. In the second Li site, Li(2) 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 third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(21), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(19), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(18) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(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 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(2)O6 octahedra. In the second Ti site, Ti(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 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(2)O6 octahedra. 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, and  a faceface with one Ti(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 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 Ti(1)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-51°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-51°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-50°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Ti(2), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one V(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(2), one V(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 Ti(1), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(2), one Ti(1), one V(2), and one P(3) atom to form distorted corner-sharing OLiTiVP trigonal pyramids. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(5), one V(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Ti(3), one V(2), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLiTiVP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(1), one Li(5), and one P(3) atom. In the seventeenth O site, O(17) is bonded to one Li(5), one Ti(3), one V(2), and one P(5) atom to form a mixture of distorted corner and edge-sharing OLiTiVP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one V(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(4), one Ti(3), one V(2), and one P(6) atom to form a mixture of distorted corner and edge-sharing OLiTiVP trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one V(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(5) atom. is represented by the CIF file [CIF]
data_Li5Ti3V2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.501
_cell_length_b   8.948
_cell_length_c   8.957
_cell_angle_alpha   59.792
_cell_angle_beta   58.719
_cell_angle_gamma   58.554
_symmetry_Int_Tables_number   1
_cell_volume   470.859
_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  0.524  0.161  0.157  1.0
  Li  Li1  1  0.254  0.858  0.643  1.0
  Li  Li2  1  0.715  0.147  0.333  1.0
  Li  Li3  1  0.716  0.805  0.145  1.0
  Li  Li4  1  0.714  0.336  0.806  1.0
  Ti  Ti5  1  0.069  0.642  0.644  1.0
  Ti  Ti6  1  0.439  0.852  0.858  1.0
  Ti  Ti7  1  0.952  0.350  0.347  1.0
  V  V8  1  0.998  0.001  0.005  1.0
  V  V9  1  0.493  0.498  0.501  1.0
  P  P10  1  0.256  0.248  0.551  1.0
  P  P11  1  0.259  0.946  0.244  1.0
  P  P12  1  0.257  0.552  0.945  1.0
  P  P13  1  0.756  0.453  0.046  1.0
  P  P14  1  0.763  0.045  0.745  1.0
  P  P15  1  0.745  0.748  0.454  1.0
  O  O16  1  0.073  0.107  0.308  1.0
  O  O17  1  0.071  0.514  0.103  1.0
  O  O18  1  0.071  0.313  0.509  1.0
  O  O19  1  0.228  0.087  0.742  1.0
  O  O20  1  0.446  0.185  0.400  1.0
  O  O21  1  0.264  0.402  0.579  1.0
  O  O22  1  0.230  0.929  0.094  1.0
  O  O23  1  0.267  0.758  0.409  1.0
  O  O24  1  0.568  0.610  0.006  1.0
  O  O25  1  0.272  0.582  0.749  1.0
  O  O26  1  0.781  0.263  0.055  1.0
  O  O27  1  0.586  0.998  0.805  1.0
  O  O28  1  0.449  0.972  0.180  1.0
  O  O29  1  0.226  0.750  0.924  1.0
  O  O30  1  0.730  0.427  0.244  1.0
  O  O31  1  0.448  0.400  0.971  1.0
  O  O32  1  0.734  0.243  0.595  1.0
  O  O33  1  0.779  0.060  0.902  1.0
  O  O34  1  0.732  0.598  0.422  1.0
  O  O35  1  0.548  0.809  0.607  1.0
  O  O36  1  0.777  0.903  0.266  1.0
  O  O37  1  0.918  0.675  0.515  1.0
  O  O38  1  0.936  0.503  0.896  1.0
  O  O39  1  0.957  0.895  0.674  1.0
[/CIF]
.
The crystal structure described by Li5Ti3V2(PO4)6 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(16), one O(18), one O(21), and one O(5) atom. In the second Li site, Li(2) 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 third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(21), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(19), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(18) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(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 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(2)O6 octahedra. In the second Ti site, Ti(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 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(1), one O(15), one O(17), one O(19), one O(2), and one O(3) atom to form distorted 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one V(2)O6 octahedra. 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, and  a faceface with one Ti(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 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 Ti(1)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-49°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-50°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-51°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-51°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-50°. 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 Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one V(1)O6 octahedra, and  a cornercorner with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-48°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Ti(2), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one V(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(2), one V(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 Ti(1), one V(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(2), one Ti(1), one V(2), and one P(3) atom to form distorted corner-sharing OLiTiVP trigonal pyramids. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(5), one V(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Ti(3), one V(2), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLiTiVP trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(1), one Li(5), and one P(3) atom. In the seventeenth O site, O(17) is bonded to one Li(5), one Ti(3), one V(2), and one P(5) atom to form a mixture of distorted corner and edge-sharing OLiTiVP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one V(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded to one Li(4), one Ti(3), one V(2), and one P(6) atom to form a mixture of distorted corner and edge-sharing OLiTiVP trigonal pyramids. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one V(1), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(5) atom. is represented by the CIF file [CIF]
data_Li5Ti3V2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.501
_cell_length_b   8.948
_cell_length_c   8.957
_cell_angle_alpha   59.792
_cell_angle_beta   58.719
_cell_angle_gamma   58.554
_symmetry_Int_Tables_number   1
_cell_volume   470.859
_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  0.524  0.161  0.157  1.0
  Li  Li1  1  0.254  0.858  0.643  1.0
  Li  Li2  1  0.715  0.147  0.333  1.0
  Li  Li3  1  0.716  0.805  0.145  1.0
  Li  Li4  1  0.714  0.336  0.806  1.0
  Ti  Ti5  1  0.069  0.642  0.644  1.0
  Ti  Ti6  1  0.439  0.852  0.858  1.0
  Ti  Ti7  1  0.952  0.350  0.347  1.0
  V  V8  1  0.998  0.001  0.005  1.0
  V  V9  1  0.493  0.498  0.501  1.0
  P  P10  1  0.256  0.248  0.551  1.0
  P  P11  1  0.259  0.946  0.244  1.0
  P  P12  1  0.257  0.552  0.945  1.0
  P  P13  1  0.756  0.453  0.046  1.0
  P  P14  1  0.763  0.045  0.745  1.0
  P  P15  1  0.745  0.748  0.454  1.0
  O  O16  1  0.073  0.107  0.308  1.0
  O  O17  1  0.071  0.514  0.103  1.0
  O  O18  1  0.071  0.313  0.509  1.0
  O  O19  1  0.228  0.087  0.742  1.0
  O  O20  1  0.446  0.185  0.400  1.0
  O  O21  1  0.264  0.402  0.579  1.0
  O  O22  1  0.230  0.929  0.094  1.0
  O  O23  1  0.267  0.758  0.409  1.0
  O  O24  1  0.568  0.610  0.006  1.0
  O  O25  1  0.272  0.582  0.749  1.0
  O  O26  1  0.781  0.263  0.055  1.0
  O  O27  1  0.586  0.998  0.805  1.0
  O  O28  1  0.449  0.972  0.180  1.0
  O  O29  1  0.226  0.750  0.924  1.0
  O  O30  1  0.730  0.427  0.244  1.0
  O  O31  1  0.448  0.400  0.971  1.0
  O  O32  1  0.734  0.243  0.595  1.0
  O  O33  1  0.779  0.060  0.902  1.0
  O  O34  1  0.732  0.598  0.422  1.0
  O  O35  1  0.548  0.809  0.607  1.0
  O  O36  1  0.777  0.903  0.266  1.0
  O  O37  1  0.918  0.675  0.515  1.0
  O  O38  1  0.936  0.503  0.896  1.0
  O  O39  1  0.957  0.895  0.674  1.0
[/CIF]
.