The material structure described by NaCaAl(SO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(3) and three equivalent O(4) atoms. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Al(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form AlO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Al(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCaAl(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.807
_cell_length_b   8.807
_cell_length_c   9.000
_cell_angle_alpha   60.709
_cell_angle_beta   60.709
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   498.823
_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
  Al  Al0  1  0.648  0.648  0.055  1.0
  Al  Al1  1  0.148  0.148  0.555  1.0
  Ca  Ca2  1  0.358  0.358  0.925  1.0
  Ca  Ca3  1  0.858  0.858  0.425  1.0
  Na  Na4  1  0.502  0.502  0.494  1.0
  Na  Na5  1  0.002  0.002  0.994  1.0
  O  O6  1  0.308  0.097  0.087  1.0
  O  O7  1  0.507  0.308  0.087  1.0
  O  O8  1  0.097  0.507  0.087  1.0
  O  O9  1  0.597  0.808  0.587  1.0
  O  O10  1  0.007  0.597  0.587  1.0
  O  O11  1  0.808  0.007  0.587  1.0
  O  O12  1  0.742  0.861  0.914  1.0
  O  O13  1  0.483  0.742  0.914  1.0
  O  O14  1  0.861  0.483  0.914  1.0
  O  O15  1  0.361  0.242  0.414  1.0
  O  O16  1  0.983  0.361  0.414  1.0
  O  O17  1  0.242  0.983  0.414  1.0
  O  O18  1  0.634  0.201  0.770  1.0
  O  O19  1  0.395  0.634  0.770  1.0
  O  O20  1  0.201  0.395  0.770  1.0
  O  O21  1  0.701  0.134  0.270  1.0
  O  O22  1  0.895  0.701  0.270  1.0
  O  O23  1  0.134  0.895  0.270  1.0
  O  O24  1  0.459  0.777  0.237  1.0
  O  O25  1  0.527  0.459  0.237  1.0
  O  O26  1  0.777  0.527  0.237  1.0
  O  O27  1  0.277  0.959  0.737  1.0
  O  O28  1  0.027  0.277  0.737  1.0
  O  O29  1  0.959  0.027  0.737  1.0
  S  S30  1  0.282  0.943  0.251  1.0
  S  S31  1  0.524  0.282  0.251  1.0
  S  S32  1  0.943  0.524  0.251  1.0
  S  S33  1  0.443  0.782  0.751  1.0
  S  S34  1  0.024  0.443  0.751  1.0
  S  S35  1  0.782  0.024  0.751  1.0
[/CIF]
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The material structure described by NaCaAl(SO4)3 crystallizes in the trigonal R3c space group. Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(3) and three equivalent O(4) atoms. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Al(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form AlO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Ca(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Al(1), and one S(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaCaAl(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.807
_cell_length_b   8.807
_cell_length_c   9.000
_cell_angle_alpha   60.709
_cell_angle_beta   60.709
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   498.823
_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
  Al  Al0  1  0.648  0.648  0.055  1.0
  Al  Al1  1  0.148  0.148  0.555  1.0
  Ca  Ca2  1  0.358  0.358  0.925  1.0
  Ca  Ca3  1  0.858  0.858  0.425  1.0
  Na  Na4  1  0.502  0.502  0.494  1.0
  Na  Na5  1  0.002  0.002  0.994  1.0
  O  O6  1  0.308  0.097  0.087  1.0
  O  O7  1  0.507  0.308  0.087  1.0
  O  O8  1  0.097  0.507  0.087  1.0
  O  O9  1  0.597  0.808  0.587  1.0
  O  O10  1  0.007  0.597  0.587  1.0
  O  O11  1  0.808  0.007  0.587  1.0
  O  O12  1  0.742  0.861  0.914  1.0
  O  O13  1  0.483  0.742  0.914  1.0
  O  O14  1  0.861  0.483  0.914  1.0
  O  O15  1  0.361  0.242  0.414  1.0
  O  O16  1  0.983  0.361  0.414  1.0
  O  O17  1  0.242  0.983  0.414  1.0
  O  O18  1  0.634  0.201  0.770  1.0
  O  O19  1  0.395  0.634  0.770  1.0
  O  O20  1  0.201  0.395  0.770  1.0
  O  O21  1  0.701  0.134  0.270  1.0
  O  O22  1  0.895  0.701  0.270  1.0
  O  O23  1  0.134  0.895  0.270  1.0
  O  O24  1  0.459  0.777  0.237  1.0
  O  O25  1  0.527  0.459  0.237  1.0
  O  O26  1  0.777  0.527  0.237  1.0
  O  O27  1  0.277  0.959  0.737  1.0
  O  O28  1  0.027  0.277  0.737  1.0
  O  O29  1  0.959  0.027  0.737  1.0
  S  S30  1  0.282  0.943  0.251  1.0
  S  S31  1  0.524  0.282  0.251  1.0
  S  S32  1  0.943  0.524  0.251  1.0
  S  S33  1  0.443  0.782  0.751  1.0
  S  S34  1  0.024  0.443  0.751  1.0
  S  S35  1  0.782  0.024  0.751  1.0
[/CIF]
.