The material structure described by Ca10Si3S3(O12Cl)2 crystallizes in the hexagonal P-6 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(5), and two equivalent O(3) atoms. S(1) is bonded in a tetrahedral geometry to one O(2), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ca(4), two equivalent Ca(2), and one S(1) atom. In the third O site, O(1) is bonded to one Ca(3), two equivalent Ca(2), and one Si(1) atom to form distorted OCa3Si tetrahedra that share corners with two equivalent Cl(1)Ca6 octahedra and edges with two equivalent O(1)Ca3Si tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(4), two equivalent Ca(1), and one S(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), and one Si(1) atom. In the sixth O site, O(4) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), and one S(1) atom. Cl(1) is bonded to three equivalent Ca(3) and three equivalent Ca(4) atoms to form ClCa6 octahedra that share corners with three equivalent O(1)Ca3Si tetrahedra and faces with two equivalent Cl(1)Ca6 octahedra. is represented by the CIF card [CIF]
data_Ca10Si3S3(ClO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.841
_cell_length_b   9.841
_cell_length_c   6.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   572.099
_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  0.667  0.333  0.224  1.0
  Ca  Ca1  1  0.333  0.667  0.769  1.0
  Ca  Ca2  1  0.333  0.667  0.231  1.0
  Ca  Ca3  1  0.667  0.333  0.776  1.0
  Ca  Ca4  1  0.730  0.972  0.000  1.0
  Ca  Ca5  1  0.242  0.270  0.000  1.0
  Ca  Ca6  1  0.028  0.758  0.000  1.0
  Ca  Ca7  1  0.247  0.994  0.500  1.0
  Ca  Ca8  1  0.746  0.753  0.500  1.0
  Ca  Ca9  1  0.006  0.254  0.500  1.0
  Si  Si10  1  0.597  0.627  0.000  1.0
  Si  Si11  1  0.029  0.403  0.000  1.0
  Si  Si12  1  0.373  0.971  0.000  1.0
  S  S13  1  0.411  0.378  0.500  1.0
  S  S14  1  0.967  0.589  0.500  1.0
  S  S15  1  0.622  0.033  0.500  1.0
  Cl  Cl16  1  0.000  0.000  0.255  1.0
  Cl  Cl17  1  0.000  0.000  0.745  1.0
  O  O18  1  0.403  0.531  0.000  1.0
  O  O19  1  0.128  0.597  0.000  1.0
  O  O20  1  0.469  0.872  0.000  1.0
  O  O21  1  0.588  0.465  0.500  1.0
  O  O22  1  0.877  0.412  0.500  1.0
  O  O23  1  0.535  0.123  0.500  1.0
  O  O24  1  0.649  0.742  0.195  1.0
  O  O25  1  0.092  0.351  0.195  1.0
  O  O26  1  0.258  0.908  0.195  1.0
  O  O27  1  0.357  0.274  0.675  1.0
  O  O28  1  0.917  0.643  0.675  1.0
  O  O29  1  0.726  0.083  0.675  1.0
  O  O30  1  0.357  0.274  0.325  1.0
  O  O31  1  0.917  0.643  0.325  1.0
  O  O32  1  0.726  0.083  0.325  1.0
  O  O33  1  0.649  0.742  0.805  1.0
  O  O34  1  0.092  0.351  0.805  1.0
  O  O35  1  0.258  0.908  0.805  1.0
  O  O36  1  0.673  0.511  0.000  1.0
  O  O37  1  0.838  0.327  0.000  1.0
  O  O38  1  0.489  0.162  0.000  1.0
  O  O39  1  0.353  0.490  0.500  1.0
  O  O40  1  0.138  0.647  0.500  1.0
  O  O41  1  0.510  0.862  0.500  1.0
[/CIF]
.
The material structure described by Ca10Si3S3(O12Cl)2 crystallizes in the hexagonal P-6 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms. In the third Ca site, Ca(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one O(2), one O(6), two equivalent O(3), two equivalent O(4), and two equivalent Cl(1) atoms. Si(1) is bonded in a tetrahedral geometry to one O(1), one O(5), and two equivalent O(3) atoms. S(1) is bonded in a tetrahedral geometry to one O(2), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ca(4), two equivalent Ca(2), and one S(1) atom. In the third O site, O(1) is bonded to one Ca(3), two equivalent Ca(2), and one Si(1) atom to form distorted OCa3Si tetrahedra that share corners with two equivalent Cl(1)Ca6 octahedra and edges with two equivalent O(1)Ca3Si tetrahedra. The corner-sharing octahedral tilt angles are 38°. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(4), two equivalent Ca(1), and one S(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), one Ca(4), and one Si(1) atom. In the sixth O site, O(4) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(3), one Ca(4), and one S(1) atom. Cl(1) is bonded to three equivalent Ca(3) and three equivalent Ca(4) atoms to form ClCa6 octahedra that share corners with three equivalent O(1)Ca3Si tetrahedra and faces with two equivalent Cl(1)Ca6 octahedra. is represented by the CIF card [CIF]
data_Ca10Si3S3(ClO12)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.841
_cell_length_b   9.841
_cell_length_c   6.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   572.099
_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  0.667  0.333  0.224  1.0
  Ca  Ca1  1  0.333  0.667  0.769  1.0
  Ca  Ca2  1  0.333  0.667  0.231  1.0
  Ca  Ca3  1  0.667  0.333  0.776  1.0
  Ca  Ca4  1  0.730  0.972  0.000  1.0
  Ca  Ca5  1  0.242  0.270  0.000  1.0
  Ca  Ca6  1  0.028  0.758  0.000  1.0
  Ca  Ca7  1  0.247  0.994  0.500  1.0
  Ca  Ca8  1  0.746  0.753  0.500  1.0
  Ca  Ca9  1  0.006  0.254  0.500  1.0
  Si  Si10  1  0.597  0.627  0.000  1.0
  Si  Si11  1  0.029  0.403  0.000  1.0
  Si  Si12  1  0.373  0.971  0.000  1.0
  S  S13  1  0.411  0.378  0.500  1.0
  S  S14  1  0.967  0.589  0.500  1.0
  S  S15  1  0.622  0.033  0.500  1.0
  Cl  Cl16  1  0.000  0.000  0.255  1.0
  Cl  Cl17  1  0.000  0.000  0.745  1.0
  O  O18  1  0.403  0.531  0.000  1.0
  O  O19  1  0.128  0.597  0.000  1.0
  O  O20  1  0.469  0.872  0.000  1.0
  O  O21  1  0.588  0.465  0.500  1.0
  O  O22  1  0.877  0.412  0.500  1.0
  O  O23  1  0.535  0.123  0.500  1.0
  O  O24  1  0.649  0.742  0.195  1.0
  O  O25  1  0.092  0.351  0.195  1.0
  O  O26  1  0.258  0.908  0.195  1.0
  O  O27  1  0.357  0.274  0.675  1.0
  O  O28  1  0.917  0.643  0.675  1.0
  O  O29  1  0.726  0.083  0.675  1.0
  O  O30  1  0.357  0.274  0.325  1.0
  O  O31  1  0.917  0.643  0.325  1.0
  O  O32  1  0.726  0.083  0.325  1.0
  O  O33  1  0.649  0.742  0.805  1.0
  O  O34  1  0.092  0.351  0.805  1.0
  O  O35  1  0.258  0.908  0.805  1.0
  O  O36  1  0.673  0.511  0.000  1.0
  O  O37  1  0.838  0.327  0.000  1.0
  O  O38  1  0.489  0.162  0.000  1.0
  O  O39  1  0.353  0.490  0.500  1.0
  O  O40  1  0.138  0.647  0.500  1.0
  O  O41  1  0.510  0.862  0.500  1.0
[/CIF]
.