The compound described by Ca11Si4SO18 crystallizes in the tetragonal I-4m2 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one S(1), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one S(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the fourth Ca site, Ca(4) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. S(1) is bonded in a body-centered cubic geometry to four equivalent Ca(2) and four equivalent Ca(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Ca(3), one Ca(4), and one Si(1) atom to form distorted OCa3Si trigonal pyramids that share  a cornercorner with one O(3)Ca6 octahedra,  a cornercorner with one O(4)Ca6 octahedra, corners with four equivalent O(1)Ca3Si trigonal pyramids, and edges with three equivalent O(1)Ca3Si trigonal pyramids. The corner-sharing octahedral tilt angles range from 66-71°. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and four equivalent Ca(3) atoms to form distorted OCa6 octahedra that share corners with two equivalent O(4)Ca6 octahedra and corners with eight equivalent O(1)Ca3Si trigonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted OCa6 octahedra that share corners with two equivalent O(3)Ca6 octahedra and corners with eight equivalent O(1)Ca3Si trigonal pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ca11Si4SO18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.683
_cell_length_b   8.683
_cell_length_c   8.683
_cell_angle_alpha   105.256
_cell_angle_beta   105.256
_cell_angle_gamma   118.277
_symmetry_Int_Tables_number   1
_cell_volume   494.830
_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
  Ca  Ca0  1  0.996  0.496  0.500  1.0
  Ca  Ca1  1  0.540  0.794  0.745  1.0
  Ca  Ca2  1  0.434  0.192  0.242  1.0
  Ca  Ca3  1  0.808  0.566  0.758  1.0
  Ca  Ca4  1  0.500  0.500  0.000  1.0
  Ca  Ca5  1  0.504  0.004  0.500  1.0
  Ca  Ca6  1  0.049  0.794  0.255  1.0
  Ca  Ca7  1  0.206  0.951  0.745  1.0
  Ca  Ca8  1  0.950  0.192  0.758  1.0
  Ca  Ca9  1  0.808  0.050  0.242  1.0
  Ca  Ca10  1  0.206  0.460  0.255  1.0
  Si  Si11  1  0.289  0.711  0.000  1.0
  Si  Si12  1  0.289  0.289  0.578  1.0
  Si  Si13  1  0.711  0.711  0.422  1.0
  Si  Si14  1  0.711  0.289  0.000  1.0
  S  S15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.505  0.795  0.001  1.0
  O  O17  1  0.505  0.504  0.711  1.0
  O  O18  1  0.205  0.207  0.711  1.0
  O  O19  1  0.677  0.131  0.817  1.0
  O  O20  1  0.205  0.495  0.999  1.0
  O  O21  1  0.677  0.860  0.546  1.0
  O  O22  1  0.496  0.207  0.001  1.0
  O  O23  1  0.314  0.131  0.454  1.0
  O  O24  1  0.140  0.686  0.817  1.0
  O  O25  1  0.750  0.250  0.500  1.0
  O  O26  1  0.314  0.860  0.183  1.0
  O  O27  1  0.793  0.795  0.289  1.0
  O  O28  1  0.869  0.686  0.546  1.0
  O  O29  1  0.869  0.323  0.183  1.0
  O  O30  1  0.793  0.504  0.999  1.0
  O  O31  1  0.140  0.323  0.454  1.0
  O  O32  1  0.496  0.495  0.289  1.0
  O  O33  1  0.250  0.750  0.500  1.0
[/CIF]
.
The compound described by Ca11Si4SO18 crystallizes in the tetragonal I-4m2 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form CaO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one S(1), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the third Ca site, Ca(3) is bonded in a 6-coordinate geometry to one S(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the fourth Ca site, Ca(4) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. S(1) is bonded in a body-centered cubic geometry to four equivalent Ca(2) and four equivalent Ca(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Ca(3), one Ca(4), and one Si(1) atom to form distorted OCa3Si trigonal pyramids that share  a cornercorner with one O(3)Ca6 octahedra,  a cornercorner with one O(4)Ca6 octahedra, corners with four equivalent O(1)Ca3Si trigonal pyramids, and edges with three equivalent O(1)Ca3Si trigonal pyramids. The corner-sharing octahedral tilt angles range from 66-71°. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and four equivalent Ca(3) atoms to form distorted OCa6 octahedra that share corners with two equivalent O(4)Ca6 octahedra and corners with eight equivalent O(1)Ca3Si trigonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and four equivalent Ca(2) atoms to form distorted OCa6 octahedra that share corners with two equivalent O(3)Ca6 octahedra and corners with eight equivalent O(1)Ca3Si trigonal pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ca11Si4SO18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.683
_cell_length_b   8.683
_cell_length_c   8.683
_cell_angle_alpha   105.256
_cell_angle_beta   105.256
_cell_angle_gamma   118.277
_symmetry_Int_Tables_number   1
_cell_volume   494.830
_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
  Ca  Ca0  1  0.996  0.496  0.500  1.0
  Ca  Ca1  1  0.540  0.794  0.745  1.0
  Ca  Ca2  1  0.434  0.192  0.242  1.0
  Ca  Ca3  1  0.808  0.566  0.758  1.0
  Ca  Ca4  1  0.500  0.500  0.000  1.0
  Ca  Ca5  1  0.504  0.004  0.500  1.0
  Ca  Ca6  1  0.049  0.794  0.255  1.0
  Ca  Ca7  1  0.206  0.951  0.745  1.0
  Ca  Ca8  1  0.950  0.192  0.758  1.0
  Ca  Ca9  1  0.808  0.050  0.242  1.0
  Ca  Ca10  1  0.206  0.460  0.255  1.0
  Si  Si11  1  0.289  0.711  0.000  1.0
  Si  Si12  1  0.289  0.289  0.578  1.0
  Si  Si13  1  0.711  0.711  0.422  1.0
  Si  Si14  1  0.711  0.289  0.000  1.0
  S  S15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.505  0.795  0.001  1.0
  O  O17  1  0.505  0.504  0.711  1.0
  O  O18  1  0.205  0.207  0.711  1.0
  O  O19  1  0.677  0.131  0.817  1.0
  O  O20  1  0.205  0.495  0.999  1.0
  O  O21  1  0.677  0.860  0.546  1.0
  O  O22  1  0.496  0.207  0.001  1.0
  O  O23  1  0.314  0.131  0.454  1.0
  O  O24  1  0.140  0.686  0.817  1.0
  O  O25  1  0.750  0.250  0.500  1.0
  O  O26  1  0.314  0.860  0.183  1.0
  O  O27  1  0.793  0.795  0.289  1.0
  O  O28  1  0.869  0.686  0.546  1.0
  O  O29  1  0.869  0.323  0.183  1.0
  O  O30  1  0.793  0.504  0.999  1.0
  O  O31  1  0.140  0.323  0.454  1.0
  O  O32  1  0.496  0.495  0.289  1.0
  O  O33  1  0.250  0.750  0.500  1.0
[/CIF]
.