The structure described by Ca4Al6SO12 crystallizes in the cubic I-43m space group. Ca(1) is bonded to one S(1) and three equivalent O(1) atoms to form distorted CaSO3 tetrahedra that share corners with three equivalent Ca(1)SO3 tetrahedra and corners with six equivalent Al(1)O4 tetrahedra. Al(1) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent Ca(1)SO3 tetrahedra and corners with four equivalent Al(1)O4 tetrahedra. S(1) is bonded in a tetrahedral geometry to four equivalent Ca(1) atoms. O(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Al6SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.878
_cell_length_b   7.878
_cell_length_c   7.878
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   376.369
_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  0.647  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.647  1.0
  Ca  Ca2  1  0.000  0.647  0.000  1.0
  Ca  Ca3  1  0.353  0.353  0.353  1.0
  Al  Al4  1  0.250  0.750  0.500  1.0
  Al  Al5  1  0.750  0.250  0.500  1.0
  Al  Al6  1  0.750  0.500  0.250  1.0
  Al  Al7  1  0.250  0.500  0.750  1.0
  Al  Al8  1  0.500  0.750  0.250  1.0
  Al  Al9  1  0.500  0.250  0.750  1.0
  S  S10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.709  0.279  0.279  1.0
  O  O12  1  0.279  0.709  0.279  1.0
  O  O13  1  0.291  0.570  0.570  1.0
  O  O14  1  0.570  0.570  0.291  1.0
  O  O15  1  0.430  0.721  0.000  1.0
  O  O16  1  0.000  0.721  0.430  1.0
  O  O17  1  0.570  0.291  0.570  1.0
  O  O18  1  0.721  0.000  0.430  1.0
  O  O19  1  0.430  0.000  0.721  1.0
  O  O20  1  0.721  0.430  0.000  1.0
  O  O21  1  0.279  0.279  0.709  1.0
  O  O22  1  0.000  0.430  0.721  1.0
[/CIF]
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The structure described by Ca4Al6SO12 crystallizes in the cubic I-43m space group. Ca(1) is bonded to one S(1) and three equivalent O(1) atoms to form distorted CaSO3 tetrahedra that share corners with three equivalent Ca(1)SO3 tetrahedra and corners with six equivalent Al(1)O4 tetrahedra. Al(1) is bonded to four equivalent O(1) atoms to form AlO4 tetrahedra that share corners with four equivalent Ca(1)SO3 tetrahedra and corners with four equivalent Al(1)O4 tetrahedra. S(1) is bonded in a tetrahedral geometry to four equivalent Ca(1) atoms. O(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca4Al6SO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.878
_cell_length_b   7.878
_cell_length_c   7.878
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   376.369
_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  0.647  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.647  1.0
  Ca  Ca2  1  0.000  0.647  0.000  1.0
  Ca  Ca3  1  0.353  0.353  0.353  1.0
  Al  Al4  1  0.250  0.750  0.500  1.0
  Al  Al5  1  0.750  0.250  0.500  1.0
  Al  Al6  1  0.750  0.500  0.250  1.0
  Al  Al7  1  0.250  0.500  0.750  1.0
  Al  Al8  1  0.500  0.750  0.250  1.0
  Al  Al9  1  0.500  0.250  0.750  1.0
  S  S10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.709  0.279  0.279  1.0
  O  O12  1  0.279  0.709  0.279  1.0
  O  O13  1  0.291  0.570  0.570  1.0
  O  O14  1  0.570  0.570  0.291  1.0
  O  O15  1  0.430  0.721  0.000  1.0
  O  O16  1  0.000  0.721  0.430  1.0
  O  O17  1  0.570  0.291  0.570  1.0
  O  O18  1  0.721  0.000  0.430  1.0
  O  O19  1  0.430  0.000  0.721  1.0
  O  O20  1  0.721  0.430  0.000  1.0
  O  O21  1  0.279  0.279  0.709  1.0
  O  O22  1  0.000  0.430  0.721  1.0
[/CIF]
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