The material structure described by Ca2AlH8S2Cl(O6F)2 crystallizes in the tetragonal I4/m space group. Ca(1) is bonded to four equivalent O(1), one Cl(1), and one F(1) atom to form CaClO4F octahedra that share  a cornercorner with one Ca(1)ClO4F octahedra,  a cornercorner with one Al(1)O4F2 octahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Ca(1)ClO4F octahedra. The corner-sharing octahedra are not tilted. H(1) is bonded in a single-bond geometry to one O(2) atom. S(1) is bonded to four equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Ca(1)ClO4F octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to one Al(1) and two equivalent H(1) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1) and one S(1) atom. Cl(1) is bonded in a linear geometry to two equivalent Ca(1) atoms. F(1) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2AlH8S2Cl(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.242
_cell_length_b   8.242
_cell_length_c   8.242
_cell_angle_alpha   130.031
_cell_angle_beta   130.031
_cell_angle_gamma   73.357
_symmetry_Int_Tables_number   1
_cell_volume   320.463
_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  0.302  0.302  0.000  1.0
  Ca  Ca1  1  0.698  0.698  0.000  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  H  H3  1  0.036  0.601  0.759  1.0
  H  H4  1  0.841  0.276  0.241  1.0
  H  H5  1  0.276  0.036  0.435  1.0
  H  H6  1  0.601  0.841  0.565  1.0
  H  H7  1  0.964  0.399  0.241  1.0
  H  H8  1  0.159  0.724  0.759  1.0
  H  H9  1  0.724  0.964  0.565  1.0
  H  H10  1  0.399  0.159  0.435  1.0
  S  S11  1  0.750  0.250  0.500  1.0
  S  S12  1  0.250  0.750  0.500  1.0
  Cl  Cl13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.654  0.253  0.275  1.0
  O  O15  1  0.978  0.379  0.725  1.0
  O  O16  1  0.379  0.654  0.402  1.0
  O  O17  1  0.253  0.978  0.598  1.0
  O  O18  1  0.346  0.747  0.725  1.0
  O  O19  1  0.022  0.621  0.275  1.0
  O  O20  1  0.621  0.346  0.598  1.0
  O  O21  1  0.747  0.022  0.402  1.0
  O  O22  1  0.044  0.725  0.769  1.0
  O  O23  1  0.956  0.275  0.231  1.0
  O  O24  1  0.275  0.044  0.319  1.0
  O  O25  1  0.725  0.956  0.681  1.0
  F  F26  1  0.134  0.134  0.000  1.0
  F  F27  1  0.866  0.866  0.000  1.0
[/CIF]
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The material structure described by Ca2AlH8S2Cl(O6F)2 crystallizes in the tetragonal I4/m space group. Ca(1) is bonded to four equivalent O(1), one Cl(1), and one F(1) atom to form CaClO4F octahedra that share  a cornercorner with one Ca(1)ClO4F octahedra,  a cornercorner with one Al(1)O4F2 octahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent Ca(1)ClO4F octahedra. The corner-sharing octahedra are not tilted. H(1) is bonded in a single-bond geometry to one O(2) atom. S(1) is bonded to four equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Ca(1)ClO4F octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to one Al(1) and two equivalent H(1) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1) and one S(1) atom. Cl(1) is bonded in a linear geometry to two equivalent Ca(1) atoms. F(1) is bonded in a linear geometry to one Ca(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2AlH8S2Cl(O6F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.242
_cell_length_b   8.242
_cell_length_c   8.242
_cell_angle_alpha   130.031
_cell_angle_beta   130.031
_cell_angle_gamma   73.357
_symmetry_Int_Tables_number   1
_cell_volume   320.463
_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  0.302  0.302  0.000  1.0
  Ca  Ca1  1  0.698  0.698  0.000  1.0
  Al  Al2  1  0.000  0.000  0.000  1.0
  H  H3  1  0.036  0.601  0.759  1.0
  H  H4  1  0.841  0.276  0.241  1.0
  H  H5  1  0.276  0.036  0.435  1.0
  H  H6  1  0.601  0.841  0.565  1.0
  H  H7  1  0.964  0.399  0.241  1.0
  H  H8  1  0.159  0.724  0.759  1.0
  H  H9  1  0.724  0.964  0.565  1.0
  H  H10  1  0.399  0.159  0.435  1.0
  S  S11  1  0.750  0.250  0.500  1.0
  S  S12  1  0.250  0.750  0.500  1.0
  Cl  Cl13  1  0.500  0.500  0.000  1.0
  O  O14  1  0.654  0.253  0.275  1.0
  O  O15  1  0.978  0.379  0.725  1.0
  O  O16  1  0.379  0.654  0.402  1.0
  O  O17  1  0.253  0.978  0.598  1.0
  O  O18  1  0.346  0.747  0.725  1.0
  O  O19  1  0.022  0.621  0.275  1.0
  O  O20  1  0.621  0.346  0.598  1.0
  O  O21  1  0.747  0.022  0.402  1.0
  O  O22  1  0.044  0.725  0.769  1.0
  O  O23  1  0.956  0.275  0.231  1.0
  O  O24  1  0.275  0.044  0.319  1.0
  O  O25  1  0.725  0.956  0.681  1.0
  F  F26  1  0.134  0.134  0.000  1.0
  F  F27  1  0.866  0.866  0.000  1.0
[/CIF]
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