The structure described by Ca3Al2S(OF)8 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(3), one O(4), one F(1), two equivalent F(3), and two equivalent F(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent F(1), and two equivalent F(2) atoms. Al(1) is bonded to two equivalent O(3), one F(1), one F(2), one F(3), and one F(4) atom to form edge-sharing AlO2F4 octahedra. S(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Al(1), and one O(3) atom. In the second O site, O(4) is bonded in a water-like geometry to one Ca(1) and one Ca(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one S(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to one S(1) atom. There are four inequivalent F sites. In the first F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the second F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Al(1) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Ca(2) and one Al(1) atom. In the fourth F site, F(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Al2S(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.240
_cell_length_b   8.240
_cell_length_c   10.352
_cell_angle_alpha   88.258
_cell_angle_beta   88.258
_cell_angle_gamma   63.298
_symmetry_Int_Tables_number   1
_cell_volume   627.559
_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  0.028  0.479  0.300  1.0
  Ca  Ca1  1  0.521  0.972  0.200  1.0
  Ca  Ca2  1  0.972  0.521  0.700  1.0
  Ca  Ca3  1  0.479  0.028  0.800  1.0
  Ca  Ca4  1  0.008  0.992  0.750  1.0
  Ca  Ca5  1  0.992  0.008  0.250  1.0
  Al  Al6  1  0.271  0.116  0.490  1.0
  Al  Al7  1  0.884  0.729  0.010  1.0
  Al  Al8  1  0.729  0.884  0.510  1.0
  Al  Al9  1  0.116  0.271  0.990  1.0
  S  S10  1  0.637  0.363  0.750  1.0
  S  S11  1  0.363  0.637  0.250  1.0
  O  O12  1  0.178  0.670  0.306  1.0
  O  O13  1  0.330  0.822  0.194  1.0
  O  O14  1  0.822  0.330  0.694  1.0
  O  O15  1  0.670  0.178  0.806  1.0
  O  O16  1  0.501  0.417  0.647  1.0
  O  O17  1  0.583  0.499  0.853  1.0
  O  O18  1  0.499  0.583  0.353  1.0
  O  O19  1  0.417  0.501  0.147  1.0
  O  O20  1  0.503  0.085  0.535  1.0
  O  O21  1  0.915  0.497  0.965  1.0
  O  O22  1  0.497  0.915  0.465  1.0
  O  O23  1  0.085  0.503  0.035  1.0
  O  O24  1  0.203  0.646  0.663  1.0
  O  O25  1  0.354  0.797  0.837  1.0
  O  O26  1  0.797  0.354  0.337  1.0
  O  O27  1  0.646  0.203  0.163  1.0
  F  F28  1  0.759  0.957  0.346  1.0
  F  F29  1  0.043  0.241  0.154  1.0
  F  F30  1  0.241  0.043  0.654  1.0
  F  F31  1  0.957  0.759  0.846  1.0
  F  F32  1  0.883  0.952  0.572  1.0
  F  F33  1  0.048  0.117  0.928  1.0
  F  F34  1  0.117  0.048  0.428  1.0
  F  F35  1  0.952  0.883  0.072  1.0
  F  F36  1  0.872  0.654  0.475  1.0
  F  F37  1  0.346  0.128  0.025  1.0
  F  F38  1  0.128  0.346  0.525  1.0
  F  F39  1  0.654  0.872  0.975  1.0
  F  F40  1  0.202  0.299  0.825  1.0
  F  F41  1  0.701  0.798  0.675  1.0
  F  F42  1  0.798  0.701  0.175  1.0
  F  F43  1  0.299  0.202  0.325  1.0
[/CIF]
.
The structure described by Ca3Al2S(OF)8 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(3), one O(4), one F(1), two equivalent F(3), and two equivalent F(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent F(1), and two equivalent F(2) atoms. Al(1) is bonded to two equivalent O(3), one F(1), one F(2), one F(3), and one F(4) atom to form edge-sharing AlO2F4 octahedra. S(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Al(1), and one O(3) atom. In the second O site, O(4) is bonded in a water-like geometry to one Ca(1) and one Ca(2) atom. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one S(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to one S(1) atom. There are four inequivalent F sites. In the first F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Al(1) atom. In the second F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Al(1) atom. In the third F site, F(2) is bonded in a bent 150 degrees geometry to one Ca(2) and one Al(1) atom. In the fourth F site, F(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Al2S(OF)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.240
_cell_length_b   8.240
_cell_length_c   10.352
_cell_angle_alpha   88.258
_cell_angle_beta   88.258
_cell_angle_gamma   63.298
_symmetry_Int_Tables_number   1
_cell_volume   627.559
_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  0.028  0.479  0.300  1.0
  Ca  Ca1  1  0.521  0.972  0.200  1.0
  Ca  Ca2  1  0.972  0.521  0.700  1.0
  Ca  Ca3  1  0.479  0.028  0.800  1.0
  Ca  Ca4  1  0.008  0.992  0.750  1.0
  Ca  Ca5  1  0.992  0.008  0.250  1.0
  Al  Al6  1  0.271  0.116  0.490  1.0
  Al  Al7  1  0.884  0.729  0.010  1.0
  Al  Al8  1  0.729  0.884  0.510  1.0
  Al  Al9  1  0.116  0.271  0.990  1.0
  S  S10  1  0.637  0.363  0.750  1.0
  S  S11  1  0.363  0.637  0.250  1.0
  O  O12  1  0.178  0.670  0.306  1.0
  O  O13  1  0.330  0.822  0.194  1.0
  O  O14  1  0.822  0.330  0.694  1.0
  O  O15  1  0.670  0.178  0.806  1.0
  O  O16  1  0.501  0.417  0.647  1.0
  O  O17  1  0.583  0.499  0.853  1.0
  O  O18  1  0.499  0.583  0.353  1.0
  O  O19  1  0.417  0.501  0.147  1.0
  O  O20  1  0.503  0.085  0.535  1.0
  O  O21  1  0.915  0.497  0.965  1.0
  O  O22  1  0.497  0.915  0.465  1.0
  O  O23  1  0.085  0.503  0.035  1.0
  O  O24  1  0.203  0.646  0.663  1.0
  O  O25  1  0.354  0.797  0.837  1.0
  O  O26  1  0.797  0.354  0.337  1.0
  O  O27  1  0.646  0.203  0.163  1.0
  F  F28  1  0.759  0.957  0.346  1.0
  F  F29  1  0.043  0.241  0.154  1.0
  F  F30  1  0.241  0.043  0.654  1.0
  F  F31  1  0.957  0.759  0.846  1.0
  F  F32  1  0.883  0.952  0.572  1.0
  F  F33  1  0.048  0.117  0.928  1.0
  F  F34  1  0.117  0.048  0.428  1.0
  F  F35  1  0.952  0.883  0.072  1.0
  F  F36  1  0.872  0.654  0.475  1.0
  F  F37  1  0.346  0.128  0.025  1.0
  F  F38  1  0.128  0.346  0.525  1.0
  F  F39  1  0.654  0.872  0.975  1.0
  F  F40  1  0.202  0.299  0.825  1.0
  F  F41  1  0.701  0.798  0.675  1.0
  F  F42  1  0.798  0.701  0.175  1.0
  F  F43  1  0.299  0.202  0.325  1.0
[/CIF]
.