The crystal structure described by Na3FeBSO7 crystallizes in the triclinic P1 space group. There are twelve inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(21), one O(23), and one O(7) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(22), one O(24), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(25), one O(27), one O(3), one O(4), and one O(5) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(26), one O(28), one O(3), one O(4), one O(6), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(14), one O(17), one O(2), one O(21), one O(6), and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(13), one O(18), one O(22), and one O(5) atom. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(17), one O(24), one O(6), and one O(9) atom. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(18), one O(2), one O(23), and one O(5) atom. In the ninth Na site, Na(9) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(19), one O(26), one O(3), and one O(8) atom. In the tenth Na site, Na(10) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(20), one O(25), one O(4), and one O(7) atom. In the eleventh Na site, Na(11) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(19), one O(27), one O(4), and one O(8) atom. In the twelfth Na site, Na(12) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(20), one O(28), one O(3), and one O(7) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(16), one O(17), one O(21), one O(24), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(14), one O(19), one O(26), one O(27), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(18), one O(22), one O(23), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(13), one O(20), one O(25), one O(28), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(13), one O(19), one O(21), and one O(23) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-51°. In the second S site, S(2) is bonded to one O(14), one O(20), one O(22), and one O(24) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-52°. In the third S site, S(3) is bonded to one O(15), one O(17), one O(25), and one O(27) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the fourth S site, S(4) is bonded to one O(16), one O(18), one O(26), and one O(28) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(6), one Na(7), and one B(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(5), one Na(8), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(12), one Na(3), one Na(4), one Na(9), and one B(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(10), one Na(11), one Na(3), one Na(4), and one B(1) atom. In the fifth O site, O(5) is bonded to one Na(3), one Na(6), one Na(8), one Fe(3), and one B(1) atom to form distorted face-sharing ONa3FeB trigonal bipyramids. In the sixth O site, O(6) is bonded to one Na(4), one Na(5), one Na(7), one Fe(1), and one B(2) atom to form distorted edge-sharing ONa3FeB trigonal bipyramids. In the seventh O site, O(7) is bonded to one Na(1), one Na(10), one Na(12), one Fe(4), and one B(3) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(11), one Na(2), one Na(9), one Fe(2), and one B(4) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), one Na(7), one Fe(3), and one B(1) atom. In the tenth O site, O(10) is bonded to one Na(3), one Na(6), one Na(8), one Fe(1), and one B(2) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the eleventh O site, O(11) is bonded to one Na(11), one Na(2), one Na(9), one Fe(4), and one B(3) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the twelfth O site, O(12) is bonded to one Na(1), one Na(10), one Na(12), one Fe(2), and one B(4) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(6), one Na(7), one Fe(4), and one S(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(5), one Na(8), one Fe(2), and one S(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(12), one Na(9), one Fe(3), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(10), one Na(11), one Fe(1), and one S(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(5), one Na(7), one Fe(1), and one S(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(6), one Na(8), one Fe(3), and one S(4) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(11), one Na(9), one Fe(2), and one S(1) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Na(10), one Na(12), one Fe(4), and one S(2) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Fe(1), and one S(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), one Fe(3), and one S(2) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(1), one Na(8), one Fe(3), and one S(1) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(2), one Na(7), one Fe(1), and one S(2) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(10), one Na(3), one Fe(4), and one S(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(4), one Na(9), one Fe(2), and one S(4) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(11), one Na(3), one Fe(2), and one S(3) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(12), one Na(4), one Fe(4), and one S(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3FeBSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.293
_cell_length_b   6.921
_cell_length_c   9.053
_cell_angle_alpha   90.014
_cell_angle_beta   88.902
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   331.620
_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
  B  B0  1  0.266  0.250  0.936  1.0
  B  B1  1  0.734  0.750  0.063  1.0
  Fe  Fe2  1  0.235  0.250  0.663  1.0
  Fe  Fe3  1  0.761  0.750  0.337  1.0
  Na  Na4  1  0.254  0.750  0.935  1.0
  Na  Na5  1  0.746  0.250  0.064  1.0
  Na  Na6  1  0.759  0.009  0.765  1.0
  Na  Na7  1  0.760  0.491  0.765  1.0
  Na  Na8  1  0.239  0.509  0.235  1.0
  Na  Na9  1  0.238  0.991  0.235  1.0
  O  O10  1  0.710  0.750  0.913  1.0
  O  O11  1  0.290  0.250  0.086  1.0
  O  O12  1  0.033  0.250  0.865  1.0
  O  O13  1  0.967  0.749  0.134  1.0
  O  O14  1  0.477  0.250  0.838  1.0
  O  O15  1  0.523  0.750  0.161  1.0
  O  O16  1  0.565  0.751  0.549  1.0
  O  O17  1  0.437  0.250  0.452  1.0
  O  O18  1  0.851  0.250  0.564  1.0
  O  O19  1  0.149  0.750  0.438  1.0
  O  O20  1  0.216  0.923  0.670  1.0
  O  O21  1  0.217  0.577  0.670  1.0
  O  O22  1  0.785  0.424  0.331  1.0
  O  O23  1  0.787  0.077  0.331  1.0
  S  S24  1  0.285  0.750  0.581  1.0
  S  S25  1  0.716  0.250  0.420  1.0
[/CIF]
.
The crystal structure described by Na3FeBSO7 crystallizes in the triclinic P1 space group. There are twelve inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(21), one O(23), and one O(7) atom. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(22), one O(24), and one O(8) atom. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to one O(10), one O(25), one O(27), one O(3), one O(4), and one O(5) atom. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one O(26), one O(28), one O(3), one O(4), one O(6), and one O(9) atom. In the fifth Na site, Na(5) is bonded in a 6-coordinate geometry to one O(14), one O(17), one O(2), one O(21), one O(6), and one O(9) atom. In the sixth Na site, Na(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(13), one O(18), one O(22), and one O(5) atom. In the seventh Na site, Na(7) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(17), one O(24), one O(6), and one O(9) atom. In the eighth Na site, Na(8) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(18), one O(2), one O(23), and one O(5) atom. In the ninth Na site, Na(9) is bonded in a 6-coordinate geometry to one O(11), one O(15), one O(19), one O(26), one O(3), and one O(8) atom. In the tenth Na site, Na(10) is bonded in a 6-coordinate geometry to one O(12), one O(16), one O(20), one O(25), one O(4), and one O(7) atom. In the eleventh Na site, Na(11) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(19), one O(27), one O(4), and one O(8) atom. In the twelfth Na site, Na(12) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(20), one O(28), one O(3), and one O(7) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(16), one O(17), one O(21), one O(24), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(14), one O(19), one O(26), one O(27), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(18), one O(22), one O(23), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(13), one O(20), one O(25), one O(28), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(13), one O(19), one O(21), and one O(23) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-51°. In the second S site, S(2) is bonded to one O(14), one O(20), one O(22), and one O(24) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-52°. In the third S site, S(3) is bonded to one O(15), one O(17), one O(25), and one O(27) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-49°. In the fourth S site, S(4) is bonded to one O(16), one O(18), one O(26), and one O(28) atom to form SO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(6), one Na(7), and one B(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(5), one Na(8), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(12), one Na(3), one Na(4), one Na(9), and one B(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(10), one Na(11), one Na(3), one Na(4), and one B(1) atom. In the fifth O site, O(5) is bonded to one Na(3), one Na(6), one Na(8), one Fe(3), and one B(1) atom to form distorted face-sharing ONa3FeB trigonal bipyramids. In the sixth O site, O(6) is bonded to one Na(4), one Na(5), one Na(7), one Fe(1), and one B(2) atom to form distorted edge-sharing ONa3FeB trigonal bipyramids. In the seventh O site, O(7) is bonded to one Na(1), one Na(10), one Na(12), one Fe(4), and one B(3) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the eighth O site, O(8) is bonded to one Na(11), one Na(2), one Na(9), one Fe(2), and one B(4) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Na(4), one Na(5), one Na(7), one Fe(3), and one B(1) atom. In the tenth O site, O(10) is bonded to one Na(3), one Na(6), one Na(8), one Fe(1), and one B(2) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the eleventh O site, O(11) is bonded to one Na(11), one Na(2), one Na(9), one Fe(4), and one B(3) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the twelfth O site, O(12) is bonded to one Na(1), one Na(10), one Na(12), one Fe(2), and one B(4) atom to form a mixture of distorted edge and face-sharing ONa3FeB trigonal bipyramids. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Na(6), one Na(7), one Fe(4), and one S(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(5), one Na(8), one Fe(2), and one S(2) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Na(12), one Na(9), one Fe(3), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(10), one Na(11), one Fe(1), and one S(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(5), one Na(7), one Fe(1), and one S(3) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Na(6), one Na(8), one Fe(3), and one S(4) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Na(11), one Na(9), one Fe(2), and one S(1) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Na(10), one Na(12), one Fe(4), and one S(2) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Na(1), one Na(5), one Fe(1), and one S(1) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(2), one Na(6), one Fe(3), and one S(2) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(1), one Na(8), one Fe(3), and one S(1) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Na(2), one Na(7), one Fe(1), and one S(2) atom. In the twenty-fifth O site, O(25) is bonded in a 4-coordinate geometry to one Na(10), one Na(3), one Fe(4), and one S(3) atom. In the twenty-sixth O site, O(26) is bonded in a 4-coordinate geometry to one Na(4), one Na(9), one Fe(2), and one S(4) atom. In the twenty-seventh O site, O(27) is bonded in a 4-coordinate geometry to one Na(11), one Na(3), one Fe(2), and one S(3) atom. In the twenty-eighth O site, O(28) is bonded in a 4-coordinate geometry to one Na(12), one Na(4), one Fe(4), and one S(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3FeBSO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.293
_cell_length_b   6.921
_cell_length_c   9.053
_cell_angle_alpha   90.014
_cell_angle_beta   88.902
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   331.620
_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
  B  B0  1  0.266  0.250  0.936  1.0
  B  B1  1  0.734  0.750  0.063  1.0
  Fe  Fe2  1  0.235  0.250  0.663  1.0
  Fe  Fe3  1  0.761  0.750  0.337  1.0
  Na  Na4  1  0.254  0.750  0.935  1.0
  Na  Na5  1  0.746  0.250  0.064  1.0
  Na  Na6  1  0.759  0.009  0.765  1.0
  Na  Na7  1  0.760  0.491  0.765  1.0
  Na  Na8  1  0.239  0.509  0.235  1.0
  Na  Na9  1  0.238  0.991  0.235  1.0
  O  O10  1  0.710  0.750  0.913  1.0
  O  O11  1  0.290  0.250  0.086  1.0
  O  O12  1  0.033  0.250  0.865  1.0
  O  O13  1  0.967  0.749  0.134  1.0
  O  O14  1  0.477  0.250  0.838  1.0
  O  O15  1  0.523  0.750  0.161  1.0
  O  O16  1  0.565  0.751  0.549  1.0
  O  O17  1  0.437  0.250  0.452  1.0
  O  O18  1  0.851  0.250  0.564  1.0
  O  O19  1  0.149  0.750  0.438  1.0
  O  O20  1  0.216  0.923  0.670  1.0
  O  O21  1  0.217  0.577  0.670  1.0
  O  O22  1  0.785  0.424  0.331  1.0
  O  O23  1  0.787  0.077  0.331  1.0
  S  S24  1  0.285  0.750  0.581  1.0
  S  S25  1  0.716  0.250  0.420  1.0
[/CIF]
.