The structure described by Na3CaAl3Si3SO16 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(10), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(2), and one O(4) atom. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(14), one O(15), one O(16), one O(2), and one O(3) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(11), one O(16), one O(7), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the second Al site, Al(2) is bonded to one O(11), one O(15), one O(5), and one O(9) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the third Al site, Al(3) is bonded to one O(12), one O(14), one O(6), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(13), one O(16), one O(6), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(10), one O(13), one O(14), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(10), one O(12), one O(15), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Na(3), one Ca(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one Ca(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(1), one Na(3), and one S(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Al(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Al(3), and one Si(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Al(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Na(2), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Al(2), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Si(2), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Ca(1), one Al(1), and one Al(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Na(3), one Al(3), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(3), one Si(1), and one Si(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(1), one Al(3), and one Si(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(2), and one Si(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CaAl3Si3SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.811
_cell_length_b   7.824
_cell_length_c   7.839
_cell_angle_alpha   69.165
_cell_angle_beta   71.670
_cell_angle_gamma   109.121
_symmetry_Int_Tables_number   1
_cell_volume   369.225
_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
  Na  Na0  1  0.628  0.636  0.362  1.0
  Na  Na1  1  0.375  0.003  0.998  1.0
  Na  Na2  1  0.995  0.374  1.000  1.0
  Ca  Ca3  1  0.002  0.969  0.652  1.0
  Al  Al4  1  0.253  0.751  0.497  1.0
  Al  Al5  1  0.748  0.493  0.758  1.0
  Al  Al6  1  0.247  0.503  0.246  1.0
  Si  Si7  1  0.501  0.254  0.255  1.0
  Si  Si8  1  0.748  0.244  0.505  1.0
  Si  Si9  1  0.497  0.746  0.748  1.0
  S  S10  1  0.001  0.005  0.993  1.0
  O  O11  1  0.198  0.183  0.798  1.0
  O  O12  1  0.822  0.020  0.968  1.0
  O  O13  1  0.984  0.803  0.006  1.0
  O  O14  1  0.997  0.010  0.182  1.0
  O  O15  1  0.708  0.392  0.597  1.0
  O  O16  1  0.417  0.409  0.289  1.0
  O  O17  1  0.429  0.714  0.582  1.0
  O  O18  1  0.287  0.708  0.291  1.0
  O  O19  1  0.587  0.290  0.021  1.0
  O  O20  1  0.588  0.995  0.695  1.0
  O  O21  1  0.002  0.618  0.707  1.0
  O  O22  1  0.301  0.593  0.984  1.0
  O  O23  1  0.696  0.288  0.309  1.0
  O  O24  1  0.986  0.281  0.420  1.0
  O  O25  1  0.694  0.704  0.719  1.0
  O  O26  1  0.307  0.015  0.420  1.0
[/CIF]
.
The structure described by Na3CaAl3Si3SO16 crystallizes in the triclinic P1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. In the second Na site, Na(2) is bonded in a 3-coordinate geometry to one O(10), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(13), one O(2), and one O(4) atom. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(14), one O(15), one O(16), one O(2), and one O(3) atom. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(11), one O(16), one O(7), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the second Al site, Al(2) is bonded to one O(11), one O(15), one O(5), and one O(9) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the third Al site, Al(3) is bonded to one O(12), one O(14), one O(6), and one O(8) atom to form AlO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(13), one O(16), one O(6), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(10), one O(13), one O(14), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(10), one O(12), one O(15), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra,  a cornercorner with one Al(2)O4 tetrahedra,  a cornercorner with one Al(3)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. S(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Na(3), one Ca(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one Ca(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Na(1), one Na(3), and one S(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Al(2), and one Si(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Al(3), and one Si(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Na(1), one Al(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Na(2), one Al(1), and one Al(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Al(2), and one Si(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Si(2), and one Si(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Ca(1), one Al(1), and one Al(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Na(3), one Al(3), and one Si(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(3), one Si(1), and one Si(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Ca(1), one Al(3), and one Si(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(2), and one Si(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Ca(1), one Al(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3CaAl3Si3SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.811
_cell_length_b   7.824
_cell_length_c   7.839
_cell_angle_alpha   69.165
_cell_angle_beta   71.670
_cell_angle_gamma   109.121
_symmetry_Int_Tables_number   1
_cell_volume   369.225
_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
  Na  Na0  1  0.628  0.636  0.362  1.0
  Na  Na1  1  0.375  0.003  0.998  1.0
  Na  Na2  1  0.995  0.374  1.000  1.0
  Ca  Ca3  1  0.002  0.969  0.652  1.0
  Al  Al4  1  0.253  0.751  0.497  1.0
  Al  Al5  1  0.748  0.493  0.758  1.0
  Al  Al6  1  0.247  0.503  0.246  1.0
  Si  Si7  1  0.501  0.254  0.255  1.0
  Si  Si8  1  0.748  0.244  0.505  1.0
  Si  Si9  1  0.497  0.746  0.748  1.0
  S  S10  1  0.001  0.005  0.993  1.0
  O  O11  1  0.198  0.183  0.798  1.0
  O  O12  1  0.822  0.020  0.968  1.0
  O  O13  1  0.984  0.803  0.006  1.0
  O  O14  1  0.997  0.010  0.182  1.0
  O  O15  1  0.708  0.392  0.597  1.0
  O  O16  1  0.417  0.409  0.289  1.0
  O  O17  1  0.429  0.714  0.582  1.0
  O  O18  1  0.287  0.708  0.291  1.0
  O  O19  1  0.587  0.290  0.021  1.0
  O  O20  1  0.588  0.995  0.695  1.0
  O  O21  1  0.002  0.618  0.707  1.0
  O  O22  1  0.301  0.593  0.984  1.0
  O  O23  1  0.696  0.288  0.309  1.0
  O  O24  1  0.986  0.281  0.420  1.0
  O  O25  1  0.694  0.704  0.719  1.0
  O  O26  1  0.307  0.015  0.420  1.0
[/CIF]
.