The compound described by Na2Li3Ti3Al(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(8) atoms. Li(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Al(1) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form AlO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Li(1), one Al(1), and one P(1) atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Al(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Ti(3), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Li3Ti3Al(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.792
_cell_length_b   8.792
_cell_length_c   8.792
_cell_angle_alpha   59.490
_cell_angle_beta   59.490
_cell_angle_gamma   59.490
_symmetry_Int_Tables_number   1
_cell_volume   475.041
_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
  Na  Na0  1  0.005  0.005  0.005  1.0
  Na  Na1  1  0.496  0.496  0.496  1.0
  Li  Li2  1  0.656  0.241  0.848  1.0
  Li  Li3  1  0.241  0.848  0.656  1.0
  Li  Li4  1  0.848  0.656  0.241  1.0
  Ti  Ti5  1  0.649  0.649  0.649  1.0
  Ti  Ti6  1  0.143  0.143  0.143  1.0
  Ti  Ti7  1  0.358  0.358  0.358  1.0
  Al  Al8  1  0.850  0.850  0.850  1.0
  P  P9  1  0.241  0.542  0.965  1.0
  P  P10  1  0.965  0.241  0.542  1.0
  P  P11  1  0.542  0.965  0.241  1.0
  P  P12  1  0.462  0.043  0.750  1.0
  P  P13  1  0.043  0.750  0.462  1.0
  P  P14  1  0.750  0.462  0.043  1.0
  O  O15  1  0.070  0.728  0.936  1.0
  O  O16  1  0.408  0.573  0.776  1.0
  O  O17  1  0.211  0.372  0.994  1.0
  O  O18  1  0.133  0.274  0.516  1.0
  O  O19  1  0.936  0.070  0.728  1.0
  O  O20  1  0.776  0.408  0.573  1.0
  O  O21  1  0.516  0.133  0.274  1.0
  O  O22  1  0.573  0.776  0.408  1.0
  O  O23  1  0.630  0.005  0.794  1.0
  O  O24  1  0.279  0.064  0.919  1.0
  O  O25  1  0.274  0.516  0.133  1.0
  O  O26  1  0.005  0.794  0.630  1.0
  O  O27  1  0.994  0.211  0.372  1.0
  O  O28  1  0.706  0.483  0.881  1.0
  O  O29  1  0.728  0.936  0.070  1.0
  O  O30  1  0.372  0.994  0.211  1.0
  O  O31  1  0.445  0.225  0.581  1.0
  O  O32  1  0.483  0.881  0.706  1.0
  O  O33  1  0.225  0.581  0.445  1.0
  O  O34  1  0.064  0.919  0.279  1.0
  O  O35  1  0.881  0.706  0.483  1.0
  O  O36  1  0.794  0.630  0.005  1.0
  O  O37  1  0.581  0.445  0.225  1.0
  O  O38  1  0.919  0.279  0.064  1.0
[/CIF]
.
The compound described by Na2Li3Ti3Al(PO4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to three equivalent O(1) and three equivalent O(6) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(8) atoms. Li(1) is bonded in a 6-coordinate geometry to one O(5), one O(7), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(2) and three equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(4) and three equivalent O(8) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Al(1) is bonded to three equivalent O(1) and three equivalent O(5) atoms to form AlO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-38°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), two equivalent Li(1), one Al(1), and one P(1) atom to form distorted face-sharing ONaLi2AlP trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(3) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Al(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Ti(3), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2Li3Ti3Al(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.792
_cell_length_b   8.792
_cell_length_c   8.792
_cell_angle_alpha   59.490
_cell_angle_beta   59.490
_cell_angle_gamma   59.490
_symmetry_Int_Tables_number   1
_cell_volume   475.041
_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
  Na  Na0  1  0.005  0.005  0.005  1.0
  Na  Na1  1  0.496  0.496  0.496  1.0
  Li  Li2  1  0.656  0.241  0.848  1.0
  Li  Li3  1  0.241  0.848  0.656  1.0
  Li  Li4  1  0.848  0.656  0.241  1.0
  Ti  Ti5  1  0.649  0.649  0.649  1.0
  Ti  Ti6  1  0.143  0.143  0.143  1.0
  Ti  Ti7  1  0.358  0.358  0.358  1.0
  Al  Al8  1  0.850  0.850  0.850  1.0
  P  P9  1  0.241  0.542  0.965  1.0
  P  P10  1  0.965  0.241  0.542  1.0
  P  P11  1  0.542  0.965  0.241  1.0
  P  P12  1  0.462  0.043  0.750  1.0
  P  P13  1  0.043  0.750  0.462  1.0
  P  P14  1  0.750  0.462  0.043  1.0
  O  O15  1  0.070  0.728  0.936  1.0
  O  O16  1  0.408  0.573  0.776  1.0
  O  O17  1  0.211  0.372  0.994  1.0
  O  O18  1  0.133  0.274  0.516  1.0
  O  O19  1  0.936  0.070  0.728  1.0
  O  O20  1  0.776  0.408  0.573  1.0
  O  O21  1  0.516  0.133  0.274  1.0
  O  O22  1  0.573  0.776  0.408  1.0
  O  O23  1  0.630  0.005  0.794  1.0
  O  O24  1  0.279  0.064  0.919  1.0
  O  O25  1  0.274  0.516  0.133  1.0
  O  O26  1  0.005  0.794  0.630  1.0
  O  O27  1  0.994  0.211  0.372  1.0
  O  O28  1  0.706  0.483  0.881  1.0
  O  O29  1  0.728  0.936  0.070  1.0
  O  O30  1  0.372  0.994  0.211  1.0
  O  O31  1  0.445  0.225  0.581  1.0
  O  O32  1  0.483  0.881  0.706  1.0
  O  O33  1  0.225  0.581  0.445  1.0
  O  O34  1  0.064  0.919  0.279  1.0
  O  O35  1  0.881  0.706  0.483  1.0
  O  O36  1  0.794  0.630  0.005  1.0
  O  O37  1  0.581  0.445  0.225  1.0
  O  O38  1  0.919  0.279  0.064  1.0
[/CIF]
.