The crystal structure described by Na3Zr2Si2PO12 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(14), one O(23), one O(5), one O(6), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(2), one O(21), one O(3), one O(5), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(19), one O(24), one O(3), one O(4), one O(8), and one O(9) atom. In the fourth Na site, Na(4) 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 fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(21), one O(22), and one O(7) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(2), one O(20), and one O(24) atom. There are four inequivalent Zr sites. In the first Zr site, Zr(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 ZrO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. In the second Zr site, Zr(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 ZrO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. In the third Zr site, Zr(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 ZrO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. In the fourth Zr site, Zr(4) 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 ZrO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the second Si site, Si(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. In the third Si site, Si(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. In the fourth Si site, Si(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. There are two inequivalent P sites. In the first P site, P(1) 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 Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the second P site, P(2) 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 Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Zr(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(6), one Zr(2), and one Si(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Zr(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one Zr(2), and one P(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), one Zr(2), and one Si(1) atom to form distorted ONa3ZrSi trigonal bipyramids that share  a cornercorner with one O(17)Na2ZrP trigonal pyramid and  a faceface with one O(8)Na3ZrSi trigonal bipyramid. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(4), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(5), one Zr(1), and one Si(2) atom. In the eighth O site, O(8) is bonded to one Na(1), one Na(3), one Na(4), one Zr(2), and one Si(2) atom to form distorted ONa3ZrSi trigonal bipyramids that share  a cornercorner with one O(17)Na2ZrP trigonal pyramid and  a faceface with one O(5)Na3ZrSi trigonal bipyramid. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Zr(2), and one Si(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Zr(4), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Na(3), one Zr(4), and one Si(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Zr(1), and one Si(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(6), one Zr(4), and one Si(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(4), one Zr(3), and one Si(4) atom. In the seventeenth O site, O(17) is bonded to one Na(4), one Na(6), one Zr(3), and one P(1) atom to form distorted corner-sharing ONa2ZrP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Na(6), one Zr(4), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Zr(1), and one P(2) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(6), one Zr(3), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(2), one Na(5), one Zr(3), and one Si(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(5), one Zr(4), and one P(2) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(3), and one Si(3) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(3), one Na(6), one Zr(3), and one Si(1) atom. is represented by the CIF card [CIF]
data_Na3Zr2Si2PO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.192
_cell_length_b   9.202
_cell_length_c   9.349
_cell_angle_alpha   60.911
_cell_angle_beta   60.617
_cell_angle_gamma   60.174
_symmetry_Int_Tables_number   1
_cell_volume   566.297
_cell_formula_units_Z   2
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
  Na  Na0  1  0.243  0.892  0.256  1.0
  Na  Na1  1  0.880  0.622  0.250  1.0
  Na  Na2  1  0.634  0.242  0.227  1.0
  Na  Na3  1  0.475  0.516  0.512  1.0
  Na  Na4  1  0.205  0.824  0.929  1.0
  Na  Na5  1  0.757  0.109  0.774  1.0
  Zr  Zr6  1  0.858  0.849  0.441  1.0
  Zr  Zr7  1  0.654  0.646  0.053  1.0
  Zr  Zr8  1  0.344  0.356  0.944  1.0
  Zr  Zr9  1  0.148  0.149  0.558  1.0
  Si  Si10  1  0.536  0.962  0.246  1.0
  Si  Si11  1  0.255  0.535  0.254  1.0
  Si  Si12  1  0.953  0.251  0.261  1.0
  Si  Si13  1  0.051  0.748  0.744  1.0
  P  P14  1  0.747  0.457  0.745  1.0
  P  P15  1  0.461  0.041  0.750  1.0
  O  O16  1  0.482  0.881  0.918  1.0
  O  O17  1  0.876  0.714  0.915  1.0
  O  O18  1  0.707  0.925  0.287  1.0
  O  O19  1  0.702  0.493  0.912  1.0
  O  O20  1  0.564  0.781  0.225  1.0
  O  O21  1  0.347  0.999  0.404  1.0
  O  O22  1  0.080  0.715  0.270  1.0
  O  O23  1  0.425  0.571  0.229  1.0
  O  O24  1  0.779  0.426  0.225  1.0
  O  O25  1  0.018  0.786  0.570  1.0
  O  O26  1  0.063  0.924  0.736  1.0
  O  O27  1  0.783  0.617  0.583  1.0
  O  O28  1  0.241  0.356  0.416  1.0
  O  O29  1  0.921  0.079  0.284  1.0
  O  O30  1  0.971  0.239  0.432  1.0
  O  O31  1  0.233  0.578  0.761  1.0
  O  O32  1  0.590  0.427  0.756  1.0
  O  O33  1  0.911  0.288  0.733  1.0
  O  O34  1  0.627  0.000  0.593  1.0
  O  O35  1  0.452  0.207  0.763  1.0
  O  O36  1  0.276  0.514  0.079  1.0
  O  O37  1  0.293  0.066  0.729  1.0
  O  O38  1  0.138  0.265  0.098  1.0
  O  O39  1  0.523  0.134  0.070  1.0
[/CIF]
.
The crystal structure described by Na3Zr2Si2PO12 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(14), one O(23), one O(5), one O(6), one O(7), and one O(8) atom. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(12), one O(15), one O(2), one O(21), one O(3), one O(5), one O(7), and one O(9) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(13), one O(14), one O(19), one O(24), one O(3), one O(4), one O(8), and one O(9) atom. In the fourth Na site, Na(4) 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 fifth Na site, Na(5) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(21), one O(22), and one O(7) atom. In the sixth Na site, Na(6) is bonded in a 7-coordinate geometry to one O(11), one O(15), one O(17), one O(18), one O(2), one O(20), and one O(24) atom. There are four inequivalent Zr sites. In the first Zr site, Zr(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 ZrO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. In the second Zr site, Zr(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 ZrO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. In the third Zr site, Zr(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 ZrO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. In the fourth Zr site, Zr(4) 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 ZrO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-36°. In the second Si site, Si(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. In the third Si site, Si(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-36°. In the fourth Si site, Si(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SiO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. There are two inequivalent P sites. In the first P site, P(1) 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 Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-37°. In the second P site, P(2) 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 Zr(1)O6 octahedra,  a cornercorner with one Zr(2)O6 octahedra,  a cornercorner with one Zr(3)O6 octahedra, and  a cornercorner with one Zr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-36°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Zr(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(6), one Zr(2), and one Si(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Zr(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one Zr(2), and one P(1) atom. In the fifth O site, O(5) is bonded to one Na(1), one Na(2), one Na(4), one Zr(2), and one Si(1) atom to form distorted ONa3ZrSi trigonal bipyramids that share  a cornercorner with one O(17)Na2ZrP trigonal pyramid and  a faceface with one O(8)Na3ZrSi trigonal bipyramid. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(4), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(5), one Zr(1), and one Si(2) atom. In the eighth O site, O(8) is bonded to one Na(1), one Na(3), one Na(4), one Zr(2), and one Si(2) atom to form distorted ONa3ZrSi trigonal bipyramids that share  a cornercorner with one O(17)Na2ZrP trigonal pyramid and  a faceface with one O(5)Na3ZrSi trigonal bipyramid. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(4), one Zr(2), and one Si(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(5), one Na(6), one Zr(4), and one Si(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one P(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Na(3), one Zr(4), and one Si(2) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Zr(1), and one Si(3) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Na(2), one Na(6), one Zr(4), and one Si(3) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(4), one Zr(3), and one Si(4) atom. In the seventeenth O site, O(17) is bonded to one Na(4), one Na(6), one Zr(3), and one P(1) atom to form distorted corner-sharing ONa2ZrP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a distorted T-shaped geometry to one Na(6), one Zr(4), and one P(1) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Zr(1), and one P(2) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Na(4), one Na(6), one Zr(3), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Na(2), one Na(5), one Zr(3), and one Si(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(5), one Zr(4), and one P(2) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Zr(3), and one Si(3) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(3), one Na(6), one Zr(3), and one Si(1) atom. is represented by the CIF card [CIF]
data_Na3Zr2Si2PO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.192
_cell_length_b   9.202
_cell_length_c   9.349
_cell_angle_alpha   60.911
_cell_angle_beta   60.617
_cell_angle_gamma   60.174
_symmetry_Int_Tables_number   1
_cell_volume   566.297
_cell_formula_units_Z   2
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
  Na  Na0  1  0.243  0.892  0.256  1.0
  Na  Na1  1  0.880  0.622  0.250  1.0
  Na  Na2  1  0.634  0.242  0.227  1.0
  Na  Na3  1  0.475  0.516  0.512  1.0
  Na  Na4  1  0.205  0.824  0.929  1.0
  Na  Na5  1  0.757  0.109  0.774  1.0
  Zr  Zr6  1  0.858  0.849  0.441  1.0
  Zr  Zr7  1  0.654  0.646  0.053  1.0
  Zr  Zr8  1  0.344  0.356  0.944  1.0
  Zr  Zr9  1  0.148  0.149  0.558  1.0
  Si  Si10  1  0.536  0.962  0.246  1.0
  Si  Si11  1  0.255  0.535  0.254  1.0
  Si  Si12  1  0.953  0.251  0.261  1.0
  Si  Si13  1  0.051  0.748  0.744  1.0
  P  P14  1  0.747  0.457  0.745  1.0
  P  P15  1  0.461  0.041  0.750  1.0
  O  O16  1  0.482  0.881  0.918  1.0
  O  O17  1  0.876  0.714  0.915  1.0
  O  O18  1  0.707  0.925  0.287  1.0
  O  O19  1  0.702  0.493  0.912  1.0
  O  O20  1  0.564  0.781  0.225  1.0
  O  O21  1  0.347  0.999  0.404  1.0
  O  O22  1  0.080  0.715  0.270  1.0
  O  O23  1  0.425  0.571  0.229  1.0
  O  O24  1  0.779  0.426  0.225  1.0
  O  O25  1  0.018  0.786  0.570  1.0
  O  O26  1  0.063  0.924  0.736  1.0
  O  O27  1  0.783  0.617  0.583  1.0
  O  O28  1  0.241  0.356  0.416  1.0
  O  O29  1  0.921  0.079  0.284  1.0
  O  O30  1  0.971  0.239  0.432  1.0
  O  O31  1  0.233  0.578  0.761  1.0
  O  O32  1  0.590  0.427  0.756  1.0
  O  O33  1  0.911  0.288  0.733  1.0
  O  O34  1  0.627  0.000  0.593  1.0
  O  O35  1  0.452  0.207  0.763  1.0
  O  O36  1  0.276  0.514  0.079  1.0
  O  O37  1  0.293  0.066  0.729  1.0
  O  O38  1  0.138  0.265  0.098  1.0
  O  O39  1  0.523  0.134  0.070  1.0
[/CIF]
.