The structure described by CaAl3PSO14 crystallizes in the trigonal R3m space group. Ca(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(5), and three equivalent O(6) atoms to form CaO12 cuboctahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent S(1)O4 tetrahedra, and faces with six equivalent Al(1)O6 octahedra. Al(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with four equivalent Al(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-42°. P(1) is bonded to one O(3) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Ca(1)O12 cuboctahedra and corners with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. S(1) is bonded to one O(4) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Ca(1)O12 cuboctahedra and corners with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(1), one Al(1), and one S(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1) and two equivalent Al(1) atoms. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_CaAl3PSO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.849
_cell_length_b   6.849
_cell_length_c   6.849
_cell_angle_alpha   61.004
_cell_angle_beta   61.004
_cell_angle_gamma   61.004
_symmetry_Int_Tables_number   1
_cell_volume   232.366
_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  0.000  0.000  1.0
  Al  Al1  1  0.998  0.998  0.501  1.0
  Al  Al2  1  0.501  0.998  0.998  1.0
  Al  Al3  1  0.998  0.501  0.998  1.0
  P  P4  1  0.686  0.686  0.686  1.0
  S  S5  1  0.315  0.315  0.315  1.0
  O  O6  1  0.840  0.840  0.478  1.0
  O  O7  1  0.478  0.840  0.840  1.0
  O  O8  1  0.840  0.478  0.840  1.0
  O  O9  1  0.165  0.165  0.515  1.0
  O  O10  1  0.515  0.165  0.165  1.0
  O  O11  1  0.165  0.515  0.165  1.0
  O  O12  1  0.593  0.593  0.593  1.0
  O  O13  1  0.401  0.401  0.401  1.0
  O  O14  1  0.752  0.752  0.093  1.0
  O  O15  1  0.093  0.752  0.752  1.0
  O  O16  1  0.752  0.093  0.752  1.0
  O  O17  1  0.249  0.249  0.910  1.0
  O  O18  1  0.910  0.249  0.249  1.0
  O  O19  1  0.249  0.910  0.249  1.0
[/CIF]
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The structure described by CaAl3PSO14 crystallizes in the trigonal R3m space group. Ca(1) is bonded to three equivalent O(1), three equivalent O(2), three equivalent O(5), and three equivalent O(6) atoms to form CaO12 cuboctahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent S(1)O4 tetrahedra, and faces with six equivalent Al(1)O6 octahedra. Al(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with four equivalent Al(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one S(1)O4 tetrahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 38-42°. P(1) is bonded to one O(3) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Ca(1)O12 cuboctahedra and corners with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. S(1) is bonded to one O(4) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Ca(1)O12 cuboctahedra and corners with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Al(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ca(1), one Al(1), and one S(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1) and two equivalent Al(1) atoms. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and two equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_CaAl3PSO14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.849
_cell_length_b   6.849
_cell_length_c   6.849
_cell_angle_alpha   61.004
_cell_angle_beta   61.004
_cell_angle_gamma   61.004
_symmetry_Int_Tables_number   1
_cell_volume   232.366
_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  0.000  0.000  1.0
  Al  Al1  1  0.998  0.998  0.501  1.0
  Al  Al2  1  0.501  0.998  0.998  1.0
  Al  Al3  1  0.998  0.501  0.998  1.0
  P  P4  1  0.686  0.686  0.686  1.0
  S  S5  1  0.315  0.315  0.315  1.0
  O  O6  1  0.840  0.840  0.478  1.0
  O  O7  1  0.478  0.840  0.840  1.0
  O  O8  1  0.840  0.478  0.840  1.0
  O  O9  1  0.165  0.165  0.515  1.0
  O  O10  1  0.515  0.165  0.165  1.0
  O  O11  1  0.165  0.515  0.165  1.0
  O  O12  1  0.593  0.593  0.593  1.0
  O  O13  1  0.401  0.401  0.401  1.0
  O  O14  1  0.752  0.752  0.093  1.0
  O  O15  1  0.093  0.752  0.752  1.0
  O  O16  1  0.752  0.093  0.752  1.0
  O  O17  1  0.249  0.249  0.910  1.0
  O  O18  1  0.910  0.249  0.249  1.0
  O  O19  1  0.249  0.910  0.249  1.0
[/CIF]
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