The crystal structure described by Ca10Si3S3(O12F)2 crystallizes in the hexagonal P-6 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted CaO6F pentagonal bipyramids that share corners with two equivalent Ca(1)O6F pentagonal bipyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and  an edgeedge with one Si(1)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and one F(2) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms. In the fourth Ca site, Ca(4) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms. Si(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6F pentagonal bipyramids and  an edgeedge with one Ca(1)O6F pentagonal bipyramid. S(1) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6F pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(3), and one Si(1) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ca(2), two equivalent Ca(4), and one S(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one Si(1) atom. In the fourth O site, O(2) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one S(1) atom. In the fifth O site, O(3) is bonded to one Ca(1), two equivalent Ca(4), and one Si(1) atom to form distorted edge-sharing OCa3Si tetrahedra. In the sixth O site, O(4) is bonded to one Ca(2), two equivalent Ca(3), and one S(1) atom to form distorted edge-sharing OCa3S tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to three equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca10Si3S3(O12F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.549
_cell_length_b   9.549
_cell_length_c   6.988
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   551.798
_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  0.750  0.992  0.000  1.0
  Ca  Ca1  1  0.242  0.250  0.000  1.0
  Ca  Ca2  1  0.008  0.758  0.000  1.0
  Ca  Ca3  1  0.237  0.988  0.500  1.0
  Ca  Ca4  1  0.751  0.763  0.500  1.0
  Ca  Ca5  1  0.012  0.249  0.500  1.0
  Ca  Ca6  1  0.667  0.333  0.223  1.0
  Ca  Ca7  1  0.333  0.667  0.774  1.0
  Ca  Ca8  1  0.333  0.667  0.226  1.0
  Ca  Ca9  1  0.667  0.333  0.777  1.0
  Si  Si10  1  0.610  0.636  0.000  1.0
  Si  Si11  1  0.026  0.390  0.000  1.0
  Si  Si12  1  0.364  0.974  0.000  1.0
  S  S13  1  0.406  0.373  0.500  1.0
  S  S14  1  0.968  0.594  0.500  1.0
  S  S15  1  0.627  0.032  0.500  1.0
  O  O16  1  0.665  0.753  0.192  1.0
  O  O17  1  0.088  0.335  0.192  1.0
  O  O18  1  0.247  0.912  0.192  1.0
  O  O19  1  0.348  0.266  0.671  1.0
  O  O20  1  0.918  0.652  0.671  1.0
  O  O21  1  0.734  0.082  0.671  1.0
  O  O22  1  0.348  0.266  0.329  1.0
  O  O23  1  0.918  0.652  0.329  1.0
  O  O24  1  0.734  0.082  0.329  1.0
  O  O25  1  0.665  0.753  0.808  1.0
  O  O26  1  0.088  0.335  0.808  1.0
  O  O27  1  0.247  0.912  0.808  1.0
  O  O28  1  0.410  0.531  0.000  1.0
  O  O29  1  0.121  0.590  0.000  1.0
  O  O30  1  0.469  0.879  0.000  1.0
  O  O31  1  0.587  0.463  0.500  1.0
  O  O32  1  0.876  0.413  0.500  1.0
  O  O33  1  0.537  0.124  0.500  1.0
  O  O34  1  0.695  0.523  0.000  1.0
  O  O35  1  0.828  0.305  0.000  1.0
  O  O36  1  0.477  0.172  0.000  1.0
  O  O37  1  0.345  0.490  0.500  1.0
  O  O38  1  0.145  0.655  0.500  1.0
  O  O39  1  0.510  0.855  0.500  1.0
  F  F40  1  0.000  0.000  0.000  1.0
  F  F41  1  0.000  0.000  0.500  1.0
[/CIF]
.
The crystal structure described by Ca10Si3S3(O12F)2 crystallizes in the hexagonal P-6 space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and one F(1) atom to form distorted CaO6F pentagonal bipyramids that share corners with two equivalent Ca(1)O6F pentagonal bipyramids, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent S(1)O4 tetrahedra, and  an edgeedge with one Si(1)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(4), one O(6), two equivalent O(1), two equivalent O(2), and one F(2) atom. In the third Ca site, Ca(3) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(4), and three equivalent O(5) atoms. In the fourth Ca site, Ca(4) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(3), and three equivalent O(6) atoms. Si(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Ca(1)O6F pentagonal bipyramids and  an edgeedge with one Ca(1)O6F pentagonal bipyramid. S(1) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6F pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Ca(3), and one Si(1) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Ca(2), two equivalent Ca(4), and one S(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), and one Si(1) atom. In the fourth O site, O(2) is bonded in a 1-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one S(1) atom. In the fifth O site, O(3) is bonded to one Ca(1), two equivalent Ca(4), and one Si(1) atom to form distorted edge-sharing OCa3Si tetrahedra. In the sixth O site, O(4) is bonded to one Ca(2), two equivalent Ca(3), and one S(1) atom to form distorted edge-sharing OCa3S tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to three equivalent Ca(2) atoms. is represented by the CIF file [CIF]
data_Ca10Si3S3(O12F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.549
_cell_length_b   9.549
_cell_length_c   6.988
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   551.798
_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  0.750  0.992  0.000  1.0
  Ca  Ca1  1  0.242  0.250  0.000  1.0
  Ca  Ca2  1  0.008  0.758  0.000  1.0
  Ca  Ca3  1  0.237  0.988  0.500  1.0
  Ca  Ca4  1  0.751  0.763  0.500  1.0
  Ca  Ca5  1  0.012  0.249  0.500  1.0
  Ca  Ca6  1  0.667  0.333  0.223  1.0
  Ca  Ca7  1  0.333  0.667  0.774  1.0
  Ca  Ca8  1  0.333  0.667  0.226  1.0
  Ca  Ca9  1  0.667  0.333  0.777  1.0
  Si  Si10  1  0.610  0.636  0.000  1.0
  Si  Si11  1  0.026  0.390  0.000  1.0
  Si  Si12  1  0.364  0.974  0.000  1.0
  S  S13  1  0.406  0.373  0.500  1.0
  S  S14  1  0.968  0.594  0.500  1.0
  S  S15  1  0.627  0.032  0.500  1.0
  O  O16  1  0.665  0.753  0.192  1.0
  O  O17  1  0.088  0.335  0.192  1.0
  O  O18  1  0.247  0.912  0.192  1.0
  O  O19  1  0.348  0.266  0.671  1.0
  O  O20  1  0.918  0.652  0.671  1.0
  O  O21  1  0.734  0.082  0.671  1.0
  O  O22  1  0.348  0.266  0.329  1.0
  O  O23  1  0.918  0.652  0.329  1.0
  O  O24  1  0.734  0.082  0.329  1.0
  O  O25  1  0.665  0.753  0.808  1.0
  O  O26  1  0.088  0.335  0.808  1.0
  O  O27  1  0.247  0.912  0.808  1.0
  O  O28  1  0.410  0.531  0.000  1.0
  O  O29  1  0.121  0.590  0.000  1.0
  O  O30  1  0.469  0.879  0.000  1.0
  O  O31  1  0.587  0.463  0.500  1.0
  O  O32  1  0.876  0.413  0.500  1.0
  O  O33  1  0.537  0.124  0.500  1.0
  O  O34  1  0.695  0.523  0.000  1.0
  O  O35  1  0.828  0.305  0.000  1.0
  O  O36  1  0.477  0.172  0.000  1.0
  O  O37  1  0.345  0.490  0.500  1.0
  O  O38  1  0.145  0.655  0.500  1.0
  O  O39  1  0.510  0.855  0.500  1.0
  F  F40  1  0.000  0.000  0.000  1.0
  F  F41  1  0.000  0.000  0.500  1.0
[/CIF]
.