The material structure described by Ca5S3O12F crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), four equivalent O(3), and one F(1) atom to form distorted CaO6F pentagonal bipyramids that share corners with six equivalent Ca(1)O6F pentagonal bipyramids, corners with four equivalent S(1)O4 tetrahedra, and  an edgeedge with one S(1)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. S(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted SO4 tetrahedra that share corners with four equivalent Ca(1)O6F pentagonal bipyramids and  an edgeedge with one Ca(1)O6F pentagonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(2), and one S(1) atom to form a mixture of corner and edge-sharing OCa3S tetrahedra. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one S(1) atom to form a mixture of corner and edge-sharing OCa3S tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. F(1) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca5S3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.602
_cell_length_b   9.602
_cell_length_c   7.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   558.863
_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  0.258  0.239  0.250  1.0
  Ca  Ca1  1  0.742  0.761  0.750  1.0
  Ca  Ca2  1  0.761  0.019  0.250  1.0
  Ca  Ca3  1  0.239  0.981  0.750  1.0
  Ca  Ca4  1  0.981  0.742  0.250  1.0
  Ca  Ca5  1  0.019  0.258  0.750  1.0
  Ca  Ca6  1  0.333  0.667  0.994  1.0
  Ca  Ca7  1  0.667  0.333  0.006  1.0
  Ca  Ca8  1  0.667  0.333  0.494  1.0
  Ca  Ca9  1  0.333  0.667  0.506  1.0
  S  S10  1  0.390  0.994  0.250  1.0
  S  S11  1  0.610  0.006  0.750  1.0
  S  S12  1  0.006  0.395  0.250  1.0
  S  S13  1  0.994  0.605  0.750  1.0
  S  S14  1  0.605  0.610  0.250  1.0
  S  S15  1  0.395  0.390  0.750  1.0
  O  O16  1  0.599  0.139  0.250  1.0
  O  O17  1  0.401  0.861  0.750  1.0
  O  O18  1  0.861  0.460  0.250  1.0
  O  O19  1  0.139  0.540  0.750  1.0
  O  O20  1  0.540  0.401  0.250  1.0
  O  O21  1  0.460  0.599  0.750  1.0
  O  O22  1  0.199  0.458  0.250  1.0
  O  O23  1  0.801  0.542  0.750  1.0
  O  O24  1  0.542  0.741  0.250  1.0
  O  O25  1  0.458  0.259  0.750  1.0
  O  O26  1  0.259  0.801  0.250  1.0
  O  O27  1  0.741  0.199  0.750  1.0
  O  O28  1  0.337  0.056  0.078  1.0
  O  O29  1  0.663  0.944  0.922  1.0
  O  O30  1  0.944  0.280  0.078  1.0
  O  O31  1  0.663  0.944  0.578  1.0
  O  O32  1  0.056  0.720  0.922  1.0
  O  O33  1  0.337  0.056  0.422  1.0
  O  O34  1  0.720  0.663  0.078  1.0
  O  O35  1  0.056  0.720  0.578  1.0
  O  O36  1  0.280  0.337  0.922  1.0
  O  O37  1  0.944  0.280  0.422  1.0
  O  O38  1  0.280  0.337  0.578  1.0
  O  O39  1  0.720  0.663  0.422  1.0
  F  F40  1  0.000  0.000  0.250  1.0
  F  F41  1  0.000  0.000  0.750  1.0
[/CIF]
.
The material structure described by Ca5S3O12F crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), four equivalent O(3), and one F(1) atom to form distorted CaO6F pentagonal bipyramids that share corners with six equivalent Ca(1)O6F pentagonal bipyramids, corners with four equivalent S(1)O4 tetrahedra, and  an edgeedge with one S(1)O4 tetrahedra. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. S(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted SO4 tetrahedra that share corners with four equivalent Ca(1)O6F pentagonal bipyramids and  an edgeedge with one Ca(1)O6F pentagonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), two equivalent Ca(2), and one S(1) atom to form a mixture of corner and edge-sharing OCa3S tetrahedra. In the second O site, O(2) is bonded to one Ca(1), two equivalent Ca(2), and one S(1) atom to form a mixture of corner and edge-sharing OCa3S tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one S(1) atom. F(1) is bonded in a trigonal planar geometry to three equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Ca5S3O12F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.602
_cell_length_b   9.602
_cell_length_c   7.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   558.863
_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  0.258  0.239  0.250  1.0
  Ca  Ca1  1  0.742  0.761  0.750  1.0
  Ca  Ca2  1  0.761  0.019  0.250  1.0
  Ca  Ca3  1  0.239  0.981  0.750  1.0
  Ca  Ca4  1  0.981  0.742  0.250  1.0
  Ca  Ca5  1  0.019  0.258  0.750  1.0
  Ca  Ca6  1  0.333  0.667  0.994  1.0
  Ca  Ca7  1  0.667  0.333  0.006  1.0
  Ca  Ca8  1  0.667  0.333  0.494  1.0
  Ca  Ca9  1  0.333  0.667  0.506  1.0
  S  S10  1  0.390  0.994  0.250  1.0
  S  S11  1  0.610  0.006  0.750  1.0
  S  S12  1  0.006  0.395  0.250  1.0
  S  S13  1  0.994  0.605  0.750  1.0
  S  S14  1  0.605  0.610  0.250  1.0
  S  S15  1  0.395  0.390  0.750  1.0
  O  O16  1  0.599  0.139  0.250  1.0
  O  O17  1  0.401  0.861  0.750  1.0
  O  O18  1  0.861  0.460  0.250  1.0
  O  O19  1  0.139  0.540  0.750  1.0
  O  O20  1  0.540  0.401  0.250  1.0
  O  O21  1  0.460  0.599  0.750  1.0
  O  O22  1  0.199  0.458  0.250  1.0
  O  O23  1  0.801  0.542  0.750  1.0
  O  O24  1  0.542  0.741  0.250  1.0
  O  O25  1  0.458  0.259  0.750  1.0
  O  O26  1  0.259  0.801  0.250  1.0
  O  O27  1  0.741  0.199  0.750  1.0
  O  O28  1  0.337  0.056  0.078  1.0
  O  O29  1  0.663  0.944  0.922  1.0
  O  O30  1  0.944  0.280  0.078  1.0
  O  O31  1  0.663  0.944  0.578  1.0
  O  O32  1  0.056  0.720  0.922  1.0
  O  O33  1  0.337  0.056  0.422  1.0
  O  O34  1  0.720  0.663  0.078  1.0
  O  O35  1  0.056  0.720  0.578  1.0
  O  O36  1  0.280  0.337  0.922  1.0
  O  O37  1  0.944  0.280  0.422  1.0
  O  O38  1  0.280  0.337  0.578  1.0
  O  O39  1  0.720  0.663  0.422  1.0
  F  F40  1  0.000  0.000  0.250  1.0
  F  F41  1  0.000  0.000  0.750  1.0
[/CIF]
.