The structure described by Ca4Al6SO16 crystallizes in the cubic I-43m space group. The structure consists of two sulfuric acid molecules inside a Ca2Al3O6 framework. In the Ca2Al3O6 framework, Ca(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. Al(1) is bonded to four equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. O(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_Ca4Al6SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.946
_cell_length_b   7.946
_cell_length_c   7.946
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   386.278
_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  0.000  0.624  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.624  1.0
  Ca  Ca2  1  0.624  0.000  0.000  1.0
  Ca  Ca3  1  0.376  0.376  0.376  1.0
  Al  Al4  1  0.250  0.500  0.750  1.0
  Al  Al5  1  0.750  0.250  0.500  1.0
  Al  Al6  1  0.500  0.250  0.750  1.0
  Al  Al7  1  0.750  0.500  0.250  1.0
  Al  Al8  1  0.500  0.750  0.250  1.0
  Al  Al9  1  0.250  0.750  0.500  1.0
  S  S10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.000  0.717  0.425  1.0
  O  O12  1  0.707  0.283  0.283  1.0
  O  O13  1  0.000  0.425  0.717  1.0
  O  O14  1  0.575  0.575  0.293  1.0
  O  O15  1  0.575  0.293  0.575  1.0
  O  O16  1  0.425  0.000  0.717  1.0
  O  O17  1  0.283  0.283  0.707  1.0
  O  O18  1  0.717  0.000  0.425  1.0
  O  O19  1  0.717  0.425  0.000  1.0
  O  O20  1  0.283  0.707  0.283  1.0
  O  O21  1  0.425  0.717  0.000  1.0
  O  O22  1  0.812  0.812  0.812  1.0
  O  O23  1  0.188  0.000  0.000  1.0
  O  O24  1  0.000  0.188  0.000  1.0
  O  O25  1  0.000  0.000  0.188  1.0
  O  O26  1  0.293  0.575  0.575  1.0
[/CIF]
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The structure described by Ca4Al6SO16 crystallizes in the cubic I-43m space group. The structure consists of two sulfuric acid molecules inside a Ca2Al3O6 framework. In the Ca2Al3O6 framework, Ca(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. Al(1) is bonded to four equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. O(1) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_Ca4Al6SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.946
_cell_length_b   7.946
_cell_length_c   7.946
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   386.278
_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  0.000  0.624  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.624  1.0
  Ca  Ca2  1  0.624  0.000  0.000  1.0
  Ca  Ca3  1  0.376  0.376  0.376  1.0
  Al  Al4  1  0.250  0.500  0.750  1.0
  Al  Al5  1  0.750  0.250  0.500  1.0
  Al  Al6  1  0.500  0.250  0.750  1.0
  Al  Al7  1  0.750  0.500  0.250  1.0
  Al  Al8  1  0.500  0.750  0.250  1.0
  Al  Al9  1  0.250  0.750  0.500  1.0
  S  S10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.000  0.717  0.425  1.0
  O  O12  1  0.707  0.283  0.283  1.0
  O  O13  1  0.000  0.425  0.717  1.0
  O  O14  1  0.575  0.575  0.293  1.0
  O  O15  1  0.575  0.293  0.575  1.0
  O  O16  1  0.425  0.000  0.717  1.0
  O  O17  1  0.283  0.283  0.707  1.0
  O  O18  1  0.717  0.000  0.425  1.0
  O  O19  1  0.717  0.425  0.000  1.0
  O  O20  1  0.283  0.707  0.283  1.0
  O  O21  1  0.425  0.717  0.000  1.0
  O  O22  1  0.812  0.812  0.812  1.0
  O  O23  1  0.188  0.000  0.000  1.0
  O  O24  1  0.000  0.188  0.000  1.0
  O  O25  1  0.000  0.000  0.188  1.0
  O  O26  1  0.293  0.575  0.575  1.0
[/CIF]
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