The structure described by Ca3Al2SO16 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(6), one O(8), two equivalent O(3), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Al(1) is bonded to one O(1), one O(2), one O(3), one O(7), and two equivalent O(8) atoms to form edge-sharing AlO6 octahedra. S(1) is bonded in a tetrahedral geometry to two equivalent O(4) and two equivalent O(5) atoms. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Al(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one S(1) atom. In the third O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one Ca(2) atom. In the fifth O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Al(1) atoms. In the seventh O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(2) and one Al(1) atom. is represented by the CIF file [CIF]
data_Ca3Al2SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.552
_cell_length_b   8.552
_cell_length_c   9.945
_cell_angle_alpha   85.843
_cell_angle_beta   85.843
_cell_angle_gamma   65.027
_symmetry_Int_Tables_number   1
_cell_volume   656.865
_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
  Ca  Ca0  1  0.029  0.482  0.305  1.0
  Ca  Ca1  1  0.518  0.971  0.195  1.0
  Ca  Ca2  1  0.971  0.518  0.695  1.0
  Ca  Ca3  1  0.482  0.029  0.805  1.0
  Ca  Ca4  1  0.025  0.976  0.750  1.0
  Ca  Ca5  1  0.976  0.025  0.250  1.0
  Al  Al6  1  0.308  0.097  0.499  1.0
  Al  Al7  1  0.903  0.692  0.001  1.0
  Al  Al8  1  0.692  0.903  0.501  1.0
  Al  Al9  1  0.097  0.308  0.999  1.0
  S  S10  1  0.657  0.343  0.750  1.0
  S  S11  1  0.343  0.657  0.250  1.0
  O  O12  1  0.729  0.991  0.331  1.0
  O  O13  1  0.009  0.271  0.169  1.0
  O  O14  1  0.271  0.009  0.669  1.0
  O  O15  1  0.991  0.729  0.831  1.0
  O  O16  1  0.873  0.924  0.579  1.0
  O  O17  1  0.076  0.127  0.921  1.0
  O  O18  1  0.127  0.076  0.421  1.0
  O  O19  1  0.924  0.873  0.079  1.0
  O  O20  1  0.861  0.680  0.487  1.0
  O  O21  1  0.320  0.139  0.013  1.0
  O  O22  1  0.139  0.320  0.513  1.0
  O  O23  1  0.680  0.861  0.987  1.0
  O  O24  1  0.169  0.678  0.307  1.0
  O  O25  1  0.322  0.831  0.193  1.0
  O  O26  1  0.831  0.322  0.693  1.0
  O  O27  1  0.678  0.169  0.807  1.0
  O  O28  1  0.522  0.414  0.648  1.0
  O  O29  1  0.586  0.478  0.852  1.0
  O  O30  1  0.478  0.586  0.352  1.0
  O  O31  1  0.414  0.522  0.148  1.0
  O  O32  1  0.134  0.694  0.633  1.0
  O  O33  1  0.306  0.866  0.867  1.0
  O  O34  1  0.866  0.306  0.367  1.0
  O  O35  1  0.694  0.134  0.133  1.0
  O  O36  1  0.217  0.285  0.825  1.0
  O  O37  1  0.715  0.783  0.675  1.0
  O  O38  1  0.783  0.715  0.175  1.0
  O  O39  1  0.285  0.217  0.325  1.0
  O  O40  1  0.510  0.107  0.550  1.0
  O  O41  1  0.893  0.490  0.950  1.0
  O  O42  1  0.490  0.893  0.450  1.0
  O  O43  1  0.107  0.510  0.050  1.0
[/CIF]
.
The structure described by Ca3Al2SO16 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(6), one O(8), two equivalent O(3), and two equivalent O(7) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Al(1) is bonded to one O(1), one O(2), one O(3), one O(7), and two equivalent O(8) atoms to form edge-sharing AlO6 octahedra. S(1) is bonded in a tetrahedral geometry to two equivalent O(4) and two equivalent O(5) atoms. There are eight inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Al(1) atom. In the second O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one S(1) atom. In the third O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one Ca(2) atom. In the fifth O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the sixth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Al(1) atoms. In the seventh O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Al(1) atom. In the eighth O site, O(2) is bonded in a bent 150 degrees geometry to one Ca(2) and one Al(1) atom. is represented by the CIF file [CIF]
data_Ca3Al2SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.552
_cell_length_b   8.552
_cell_length_c   9.945
_cell_angle_alpha   85.843
_cell_angle_beta   85.843
_cell_angle_gamma   65.027
_symmetry_Int_Tables_number   1
_cell_volume   656.865
_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
  Ca  Ca0  1  0.029  0.482  0.305  1.0
  Ca  Ca1  1  0.518  0.971  0.195  1.0
  Ca  Ca2  1  0.971  0.518  0.695  1.0
  Ca  Ca3  1  0.482  0.029  0.805  1.0
  Ca  Ca4  1  0.025  0.976  0.750  1.0
  Ca  Ca5  1  0.976  0.025  0.250  1.0
  Al  Al6  1  0.308  0.097  0.499  1.0
  Al  Al7  1  0.903  0.692  0.001  1.0
  Al  Al8  1  0.692  0.903  0.501  1.0
  Al  Al9  1  0.097  0.308  0.999  1.0
  S  S10  1  0.657  0.343  0.750  1.0
  S  S11  1  0.343  0.657  0.250  1.0
  O  O12  1  0.729  0.991  0.331  1.0
  O  O13  1  0.009  0.271  0.169  1.0
  O  O14  1  0.271  0.009  0.669  1.0
  O  O15  1  0.991  0.729  0.831  1.0
  O  O16  1  0.873  0.924  0.579  1.0
  O  O17  1  0.076  0.127  0.921  1.0
  O  O18  1  0.127  0.076  0.421  1.0
  O  O19  1  0.924  0.873  0.079  1.0
  O  O20  1  0.861  0.680  0.487  1.0
  O  O21  1  0.320  0.139  0.013  1.0
  O  O22  1  0.139  0.320  0.513  1.0
  O  O23  1  0.680  0.861  0.987  1.0
  O  O24  1  0.169  0.678  0.307  1.0
  O  O25  1  0.322  0.831  0.193  1.0
  O  O26  1  0.831  0.322  0.693  1.0
  O  O27  1  0.678  0.169  0.807  1.0
  O  O28  1  0.522  0.414  0.648  1.0
  O  O29  1  0.586  0.478  0.852  1.0
  O  O30  1  0.478  0.586  0.352  1.0
  O  O31  1  0.414  0.522  0.148  1.0
  O  O32  1  0.134  0.694  0.633  1.0
  O  O33  1  0.306  0.866  0.867  1.0
  O  O34  1  0.866  0.306  0.367  1.0
  O  O35  1  0.694  0.134  0.133  1.0
  O  O36  1  0.217  0.285  0.825  1.0
  O  O37  1  0.715  0.783  0.675  1.0
  O  O38  1  0.783  0.715  0.175  1.0
  O  O39  1  0.285  0.217  0.325  1.0
  O  O40  1  0.510  0.107  0.550  1.0
  O  O41  1  0.893  0.490  0.950  1.0
  O  O42  1  0.490  0.893  0.450  1.0
  O  O43  1  0.107  0.510  0.050  1.0
[/CIF]
.