The material structure described by Na2Ba4CaTi3Si4(SO13)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(10), one O(16), one O(19), one O(20), one O(23), and one O(5) atom to form NaO6 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 Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Na site, Na(2) is bonded to one O(10), one O(15), one O(19), one O(20), one O(22), and one O(5) atom to form NaO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(12), one O(15), one O(18), one O(24), one O(25), one O(4), one O(8), one O(9), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(12), one O(14), one O(17), one O(2), one O(24), one O(25), one O(4), one O(8), one O(9), and two equivalent O(18) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(11), one O(13), one O(14), one O(17), one O(21), one O(22), one O(6), one O(7), and two equivalent O(26) atoms. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one O(12), one O(13), one O(14), one O(17), one O(21), one O(24), one O(3), one O(6), one O(7), and two equivalent O(11) atoms. Ca(1) is bonded to one O(15), one O(16), one O(19), one O(22), one O(23), and one O(5) atom to form CaO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(19), one O(25), one O(4), one O(8), and one O(9) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Ti site, Ti(2) is bonded to one O(10), one O(15), one O(16), one O(20), one O(22), and one O(23) atom to form TiO6 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, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Ca(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(13), one O(21), one O(5), one O(6), and one O(7) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(21), one O(23), one O(26), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Ti(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-61°. In the second Si site, Si(2) is bonded to one O(1), one O(10), one O(25), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 55-62°. In the third Si site, Si(3) is bonded to one O(13), one O(20), one O(26), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and corners with two equivalent Ti(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Si site, Si(4) is bonded to one O(1), one O(16), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(11), one O(12), one O(2), and one O(24) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(14), one O(17), one O(18), and one O(3) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Si(2), and one Si(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(4) and one S(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ca(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), one Ti(3), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), one Ti(3), and one Si(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Si(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ti(2), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Ba(3), two equivalent Ba(4), and one S(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one S(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), one Ti(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one S(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(2), one Ba(1), one Ca(1), and one Ti(2) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ti(2), and one Si(4) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one S(2) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one S(2) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(2), one Ca(1), and one Ti(1) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ti(2), and one Si(3) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), one Ti(3), and one Si(1) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(2), one Ba(3), one Ca(1), and one Ti(2) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ti(2), and one Si(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one S(1) atom. In the twenty-fifth O site, O(25) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Si(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(3), one Si(1), and one Si(3) atom. is represented by the CIF file [CIF]
data_Ba4Na2CaTi3Si4(SO13)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   7.210
_cell_length_c   15.003
_cell_angle_alpha   98.825
_cell_angle_beta   94.762
_cell_angle_gamma   89.979
_symmetry_Int_Tables_number   1
_cell_volume   585.517
_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
  Ba  Ba0  1  0.416  0.169  0.617  1.0
  Ba  Ba1  1  0.932  0.707  0.705  1.0
  Ba  Ba2  1  0.003  0.994  0.018  1.0
  Ba  Ba3  1  0.482  0.457  0.930  1.0
  Na  Na4  1  0.709  0.579  0.318  1.0
  Na  Na5  1  0.208  0.316  0.318  1.0
  Ca  Ca6  1  0.211  0.857  0.318  1.0
  Ti  Ti7  1  0.391  0.644  0.519  1.0
  Ti  Ti8  1  0.710  0.095  0.318  1.0
  Ti  Ti9  1  0.027  0.520  0.116  1.0
  Si  Si10  1  0.531  0.804  0.127  1.0
  Si  Si11  1  0.887  0.358  0.508  1.0
  Si  Si12  1  0.531  0.240  0.129  1.0
  Si  Si13  1  0.887  0.923  0.507  1.0
  S  S14  1  0.950  0.283  0.793  1.0
  S  S15  1  0.461  0.881  0.841  1.0
  O  O16  1  0.900  0.154  0.549  1.0
  O  O17  1  0.937  0.084  0.754  1.0
  O  O18  1  0.468  0.082  0.880  1.0
  O  O19  1  0.144  0.467  0.554  1.0
  O  O20  1  0.049  0.562  0.231  1.0
  O  O21  1  0.764  0.695  0.079  1.0
  O  O22  1  0.275  0.322  0.084  1.0
  O  O23  1  0.144  0.843  0.553  1.0
  O  O24  1  0.656  0.842  0.554  1.0
  O  O25  1  0.870  0.324  0.399  1.0
  O  O26  1  0.974  0.310  0.895  1.0
  O  O27  1  0.723  0.381  0.763  1.0
  O  O28  1  0.764  0.322  0.083  1.0
  O  O29  1  0.248  0.786  0.872  1.0
  O  O30  1  0.453  0.094  0.390  1.0
  O  O31  1  0.873  0.889  0.399  1.0
  O  O32  1  0.690  0.788  0.873  1.0
  O  O33  1  0.438  0.852  0.740  1.0
  O  O34  1  0.368  0.612  0.405  1.0
  O  O35  1  0.549  0.273  0.238  1.0
  O  O36  1  0.273  0.696  0.080  1.0
  O  O37  1  0.968  0.050  0.246  1.0
  O  O38  1  0.546  0.837  0.235  1.0
  O  O39  1  0.165  0.376  0.762  1.0
  O  O40  1  0.653  0.467  0.555  1.0
  O  O41  1  0.519  0.010  0.087  1.0
[/CIF]
.
The material structure described by Na2Ba4CaTi3Si4(SO13)2 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(10), one O(16), one O(19), one O(20), one O(23), and one O(5) atom to form NaO6 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 Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Na site, Na(2) is bonded to one O(10), one O(15), one O(19), one O(20), one O(22), and one O(5) atom to form NaO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(12), one O(15), one O(18), one O(24), one O(25), one O(4), one O(8), one O(9), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(12), one O(14), one O(17), one O(2), one O(24), one O(25), one O(4), one O(8), one O(9), and two equivalent O(18) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one O(11), one O(13), one O(14), one O(17), one O(21), one O(22), one O(6), one O(7), and two equivalent O(26) atoms. In the fourth Ba site, Ba(4) is bonded in a 11-coordinate geometry to one O(12), one O(13), one O(14), one O(17), one O(21), one O(24), one O(3), one O(6), one O(7), and two equivalent O(11) atoms. Ca(1) is bonded to one O(15), one O(16), one O(19), one O(22), one O(23), and one O(5) atom to form CaO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Ti(1)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(19), one O(25), one O(4), one O(8), and one O(9) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Si(2)O4 tetrahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Ti site, Ti(2) is bonded to one O(10), one O(15), one O(16), one O(20), one O(22), and one O(23) atom to form TiO6 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, edges with two equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, and edges with two equivalent Ca(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(13), one O(21), one O(5), one O(6), and one O(7) atom to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Ca(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(21), one O(23), one O(26), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Ti(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-61°. In the second Si site, Si(2) is bonded to one O(1), one O(10), one O(25), and one O(4) atom to form SiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 55-62°. In the third Si site, Si(3) is bonded to one O(13), one O(20), one O(26), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Na(2)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and corners with two equivalent Ti(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 55-62°. In the fourth Si site, Si(4) is bonded to one O(1), one O(16), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Na(1)O6 octahedra,  a cornercorner with one Ca(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Ti(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-63°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(11), one O(12), one O(2), and one O(24) atom. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(14), one O(17), one O(18), and one O(3) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1), one Si(2), and one Si(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2) and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(4) and one S(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Ca(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), one Ti(3), and one Si(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), one Ti(3), and one Si(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Si(4) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ti(2), and one Si(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one Ba(3), two equivalent Ba(4), and one S(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one S(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), one Ti(3), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one S(2) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Na(2), one Ba(1), one Ca(1), and one Ti(2) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ti(2), and one Si(4) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), one Ba(4), and one S(2) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Ba(1), two equivalent Ba(2), and one S(2) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal pyramidal geometry to one Na(1), one Na(2), one Ca(1), and one Ti(1) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ti(2), and one Si(3) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Ba(3), one Ba(4), one Ti(3), and one Si(1) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Na(2), one Ba(3), one Ca(1), and one Ti(2) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ti(2), and one Si(1) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), one Ba(4), and one S(1) atom. In the twenty-fifth O site, O(25) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Si(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(3), one Si(1), and one Si(3) atom. is represented by the CIF file [CIF]
data_Ba4Na2CaTi3Si4(SO13)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.497
_cell_length_b   7.210
_cell_length_c   15.003
_cell_angle_alpha   98.825
_cell_angle_beta   94.762
_cell_angle_gamma   89.979
_symmetry_Int_Tables_number   1
_cell_volume   585.517
_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
  Ba  Ba0  1  0.416  0.169  0.617  1.0
  Ba  Ba1  1  0.932  0.707  0.705  1.0
  Ba  Ba2  1  0.003  0.994  0.018  1.0
  Ba  Ba3  1  0.482  0.457  0.930  1.0
  Na  Na4  1  0.709  0.579  0.318  1.0
  Na  Na5  1  0.208  0.316  0.318  1.0
  Ca  Ca6  1  0.211  0.857  0.318  1.0
  Ti  Ti7  1  0.391  0.644  0.519  1.0
  Ti  Ti8  1  0.710  0.095  0.318  1.0
  Ti  Ti9  1  0.027  0.520  0.116  1.0
  Si  Si10  1  0.531  0.804  0.127  1.0
  Si  Si11  1  0.887  0.358  0.508  1.0
  Si  Si12  1  0.531  0.240  0.129  1.0
  Si  Si13  1  0.887  0.923  0.507  1.0
  S  S14  1  0.950  0.283  0.793  1.0
  S  S15  1  0.461  0.881  0.841  1.0
  O  O16  1  0.900  0.154  0.549  1.0
  O  O17  1  0.937  0.084  0.754  1.0
  O  O18  1  0.468  0.082  0.880  1.0
  O  O19  1  0.144  0.467  0.554  1.0
  O  O20  1  0.049  0.562  0.231  1.0
  O  O21  1  0.764  0.695  0.079  1.0
  O  O22  1  0.275  0.322  0.084  1.0
  O  O23  1  0.144  0.843  0.553  1.0
  O  O24  1  0.656  0.842  0.554  1.0
  O  O25  1  0.870  0.324  0.399  1.0
  O  O26  1  0.974  0.310  0.895  1.0
  O  O27  1  0.723  0.381  0.763  1.0
  O  O28  1  0.764  0.322  0.083  1.0
  O  O29  1  0.248  0.786  0.872  1.0
  O  O30  1  0.453  0.094  0.390  1.0
  O  O31  1  0.873  0.889  0.399  1.0
  O  O32  1  0.690  0.788  0.873  1.0
  O  O33  1  0.438  0.852  0.740  1.0
  O  O34  1  0.368  0.612  0.405  1.0
  O  O35  1  0.549  0.273  0.238  1.0
  O  O36  1  0.273  0.696  0.080  1.0
  O  O37  1  0.968  0.050  0.246  1.0
  O  O38  1  0.546  0.837  0.235  1.0
  O  O39  1  0.165  0.376  0.762  1.0
  O  O40  1  0.653  0.467  0.555  1.0
  O  O41  1  0.519  0.010  0.087  1.0
[/CIF]
.