The material described by Li6Cr3Sb(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted LiO6 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 Sb(1)O6 pentagonal pyramid. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(14), one O(19), one O(3), one O(4), 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 5-coordinate geometry to one O(11), one O(16), one O(17), one O(21), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(13), one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(15), one O(17), one O(18), one O(20), and one O(24) atom. There are three inequivalent Cr sites. In the first Cr site, Cr(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 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 Li(1)O6 octahedra. In the second Cr site, Cr(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 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. In the third Cr site, Cr(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 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. Sb(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 distorted SbO6 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 Li(1)O6 octahedra. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 17-48°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 19-48°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 20-51°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 27-46°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 18-45°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 14-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Cr(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(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 Cr(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Cr(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 Sb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Cr(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Cr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Cr(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 Sb(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Cr(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Sb(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 Cr(3), and one P(4) atom to form distorted face-sharing OLi3CrP trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Cr(3), and one P(5) atom to form distorted face-sharing OLi3CrP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Sb(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 Cr(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 Cr(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 Cr(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Sb(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 Cr(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 Cr(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6Cr3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.473
_cell_length_b   8.522
_cell_length_c   8.525
_cell_angle_alpha   63.330
_cell_angle_beta   63.481
_cell_angle_gamma   63.216
_symmetry_Int_Tables_number   1
_cell_volume   467.505
_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  0.022  0.997  0.994  1.0
  Li  Li1  1  0.756  0.132  0.343  1.0
  Li  Li2  1  0.464  0.504  0.501  1.0
  Li  Li3  1  0.277  0.832  0.638  1.0
  Li  Li4  1  0.637  0.281  0.823  1.0
  Li  Li5  1  0.826  0.636  0.281  1.0
  Cr  Cr6  1  0.137  0.145  0.138  1.0
  Cr  Cr7  1  0.359  0.354  0.350  1.0
  Cr  Cr8  1  0.647  0.652  0.650  1.0
  Sb  Sb9  1  0.848  0.844  0.846  1.0
  P  P10  1  0.067  0.755  0.435  1.0
  P  P11  1  0.434  0.069  0.755  1.0
  P  P12  1  0.752  0.440  0.062  1.0
  P  P13  1  0.258  0.536  0.953  1.0
  P  P14  1  0.541  0.957  0.257  1.0
  P  P15  1  0.950  0.256  0.533  1.0
  O  O16  1  0.125  0.297  0.480  1.0
  O  O17  1  0.324  0.496  0.108  1.0
  O  O18  1  0.055  0.917  0.253  1.0
  O  O19  1  0.536  0.111  0.308  1.0
  O  O20  1  0.243  0.590  0.407  1.0
  O  O21  1  0.082  0.811  0.576  1.0
  O  O22  1  0.246  0.073  0.908  1.0
  O  O23  1  0.421  0.245  0.585  1.0
  O  O24  1  0.594  0.413  0.248  1.0
  O  O25  1  0.187  0.387  0.983  1.0
  O  O26  1  0.111  0.738  0.921  1.0
  O  O27  1  0.375  0.007  0.200  1.0
  O  O28  1  0.577  0.075  0.816  1.0
  O  O29  1  0.901  0.246  0.073  1.0
  O  O30  1  0.817  0.580  0.068  1.0
  O  O31  1  0.424  0.549  0.765  1.0
  O  O32  1  0.544  0.774  0.428  1.0
  O  O33  1  0.738  0.910  0.110  1.0
  O  O34  1  0.955  0.193  0.386  1.0
  O  O35  1  0.771  0.431  0.546  1.0
  O  O36  1  0.493  0.891  0.706  1.0
  O  O37  1  0.919  0.112  0.733  1.0
  O  O38  1  0.703  0.498  0.887  1.0
  O  O39  1  0.883  0.712  0.498  1.0
[/CIF]
.
The material described by Li6Cr3Sb(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted LiO6 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 Sb(1)O6 pentagonal pyramid. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(14), one O(19), one O(3), one O(4), 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 5-coordinate geometry to one O(11), one O(16), one O(17), one O(21), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(13), one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(15), one O(17), one O(18), one O(20), and one O(24) atom. There are three inequivalent Cr sites. In the first Cr site, Cr(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 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 Li(1)O6 octahedra. In the second Cr site, Cr(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 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. In the third Cr site, Cr(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 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. Sb(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 distorted SbO6 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 Li(1)O6 octahedra. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 17-48°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 19-48°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 20-51°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 27-46°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 18-45°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Sb(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 14-42°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Cr(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(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 Cr(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Cr(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 Sb(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Cr(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Cr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Cr(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 Sb(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal pyramidal geometry to one Li(1), one Li(2), one Cr(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Sb(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 Cr(3), and one P(4) atom to form distorted face-sharing OLi3CrP trigonal bipyramids. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Cr(3), and one P(5) atom to form distorted face-sharing OLi3CrP trigonal bipyramids. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Sb(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 Cr(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 Cr(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 Cr(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Sb(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 Cr(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 Cr(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li6Cr3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.473
_cell_length_b   8.522
_cell_length_c   8.525
_cell_angle_alpha   63.330
_cell_angle_beta   63.481
_cell_angle_gamma   63.216
_symmetry_Int_Tables_number   1
_cell_volume   467.505
_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  0.022  0.997  0.994  1.0
  Li  Li1  1  0.756  0.132  0.343  1.0
  Li  Li2  1  0.464  0.504  0.501  1.0
  Li  Li3  1  0.277  0.832  0.638  1.0
  Li  Li4  1  0.637  0.281  0.823  1.0
  Li  Li5  1  0.826  0.636  0.281  1.0
  Cr  Cr6  1  0.137  0.145  0.138  1.0
  Cr  Cr7  1  0.359  0.354  0.350  1.0
  Cr  Cr8  1  0.647  0.652  0.650  1.0
  Sb  Sb9  1  0.848  0.844  0.846  1.0
  P  P10  1  0.067  0.755  0.435  1.0
  P  P11  1  0.434  0.069  0.755  1.0
  P  P12  1  0.752  0.440  0.062  1.0
  P  P13  1  0.258  0.536  0.953  1.0
  P  P14  1  0.541  0.957  0.257  1.0
  P  P15  1  0.950  0.256  0.533  1.0
  O  O16  1  0.125  0.297  0.480  1.0
  O  O17  1  0.324  0.496  0.108  1.0
  O  O18  1  0.055  0.917  0.253  1.0
  O  O19  1  0.536  0.111  0.308  1.0
  O  O20  1  0.243  0.590  0.407  1.0
  O  O21  1  0.082  0.811  0.576  1.0
  O  O22  1  0.246  0.073  0.908  1.0
  O  O23  1  0.421  0.245  0.585  1.0
  O  O24  1  0.594  0.413  0.248  1.0
  O  O25  1  0.187  0.387  0.983  1.0
  O  O26  1  0.111  0.738  0.921  1.0
  O  O27  1  0.375  0.007  0.200  1.0
  O  O28  1  0.577  0.075  0.816  1.0
  O  O29  1  0.901  0.246  0.073  1.0
  O  O30  1  0.817  0.580  0.068  1.0
  O  O31  1  0.424  0.549  0.765  1.0
  O  O32  1  0.544  0.774  0.428  1.0
  O  O33  1  0.738  0.910  0.110  1.0
  O  O34  1  0.955  0.193  0.386  1.0
  O  O35  1  0.771  0.431  0.546  1.0
  O  O36  1  0.493  0.891  0.706  1.0
  O  O37  1  0.919  0.112  0.733  1.0
  O  O38  1  0.703  0.498  0.887  1.0
  O  O39  1  0.883  0.712  0.498  1.0
[/CIF]
.