data_NaLiTiAl(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.78
_cell_angle_alpha   119.51
_cell_angle_beta   119.51
_cell_angle_gamma   59.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiTiAl(PO4)3
_chemical_formula_sum   'Na2 Li2 Ti2 Al2 P6 O24'
_cell_volume   457.06
_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
  Na  Na0  1  0.77  0.09  0.83  1.0
  Na  Na1  1  0.08  0.09  0.4  1.0
  Li  Li2  1  0.88  0.4  0.21  1.0
  Li  Li3  1  0.97  0.4  0.02  1.0
  Ti  Ti4  1  0.42  0.86  0.34  1.0
  Ti  Ti5  1  0.44  0.86  0.88  1.0
  Al  Al6  1  0.89  0.11  0.83  1.0
  Al  Al7  1  0.97  0.11  0.39  1.0
  P  P8  1  0.42  0.9  0.0  1.0
  P  P9  1  0.85  0.92  0.58  1.0
  P  P10  1  0.01  0.92  0.64  1.0
  P  P11  1  0.3  0.1  0.22  1.0
  P  P12  1  0.56  0.1  0.0  1.0
  P  P13  1  0.93  1.0  0.61  1.0
  O  O14  1  0.35  0.49  0.39  1.0
  O  O15  1  0.18  0.45  0.32  1.0
  O  O16  1  0.74  0.07  0.1  1.0
  O  O17  1  0.64  0.52  0.97  1.0
  O  O18  1  0.43  0.55  0.71  1.0
  O  O19  1  0.61  0.17  0.26  1.0
  O  O20  1  0.5  0.49  0.83  1.0
  O  O21  1  0.12  0.07  0.12  1.0
  O  O22  1  0.43  0.55  0.51  1.0
  O  O23  1  0.67  0.38  0.68  1.0
  O  O24  1  0.25  0.17  0.96  1.0
  O  O25  1  0.18  0.38  0.55  1.0
  O  O26  1  0.03  0.62  0.12  1.0
  O  O27  1  0.16  0.86  0.98  1.0
  O  O28  1  0.83  0.62  0.1  1.0
  O  O29  1  0.97  0.44  0.1  1.0
  O  O30  1  0.19  0.91  0.53  1.0
  O  O31  1  0.92  0.47  0.98  1.0
  O  O32  1  0.7  0.86  0.25  1.0
  O  O33  1  0.89  0.44  0.12  1.0
  O  O34  1  0.68  0.45  0.91  1.0
  O  O35  1  0.67  0.91  0.69  1.0
  O  O36  1  0.22  0.52  0.25  1.0
  O  O37  1  0.94  0.47  0.24  1.0

data_NaLiTiAl(PO4)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.53
_cell_length_b   8.56
_cell_length_c   8.73
_cell_angle_alpha   60.99
_cell_angle_beta   60.78
_cell_angle_gamma   60.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiTiAl(PO4)3
_chemical_formula_sum   'Na2 Li2 Ti2 Al2 P6 O24'
_cell_volume   457.06
_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
  Na  Na0  1  0.91  0.04  0.83  1.0
  Na  Na1  1  0.91  0.78  0.4  1.0
  Li  Li2  1  0.6  0.07  0.21  1.0
  Li  Li3  1  0.6  0.35  0.02  1.0
  Ti  Ti4  1  0.14  0.42  0.88  1.0
  Ti  Ti5  1  0.14  0.94  0.34  1.0
  Al  Al6  1  0.89  0.16  0.83  1.0
  Al  Al7  1  0.89  0.69  0.39  1.0
  P  P8  1  0.0  0.32  0.61  1.0
  P  P9  1  0.08  0.19  0.58  1.0
  P  P10  1  0.08  0.28  0.64  1.0
  P  P11  1  0.1  0.33  -0.0  1.0
  P  P12  1  0.9  0.18  0.22  1.0
  P  P13  1  0.9  0.66  0.0  1.0
  O  O14  1  0.09  0.56  0.53  1.0
  O  O15  1  0.09  0.89  0.69  1.0
  O  O16  1  0.14  0.04  0.98  1.0
  O  O17  1  0.14  0.31  0.25  1.0
  O  O18  1  0.38  0.35  0.1  1.0
  O  O19  1  0.38  0.53  0.12  1.0
  O  O20  1  0.45  0.27  0.71  1.0
  O  O21  1  0.45  0.46  0.51  1.0
  O  O22  1  0.48  0.19  0.97  1.0
  O  O23  1  0.48  0.49  0.25  1.0
  O  O24  1  0.51  0.16  0.83  1.0
  O  O25  1  0.51  0.45  0.39  1.0
  O  O26  1  0.53  0.17  0.24  1.0
  O  O27  1  0.53  0.41  0.98  1.0
  O  O28  1  0.55  0.22  0.91  1.0
  O  O29  1  0.55  0.31  0.32  1.0
  O  O30  1  0.56  0.2  0.12  1.0
  O  O31  1  0.56  0.31  0.1  1.0
  O  O32  1  0.62  0.02  0.55  1.0
  O  O33  1  0.62  0.38  0.68  1.0
  O  O34  1  0.83  0.46  0.96  1.0
  O  O35  1  0.83  0.51  0.26  1.0
  O  O36  1  0.93  0.07  0.12  1.0
  O  O37  1  0.93  0.71  0.1  1.0

Na Na Li Li Ti Ti Al Al P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O
Na Na Li Li Ti Ti Al Al P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O 0 6 o o o 0 35 o - o 1 7 - o o 1 4 o - o 1 25 o o o 1 30 o - o 2 37 o o o 2 33 o o o 2 25 + o o 3 31 o o - 3 29 o o o 3 24 + o - 3 26 + o o 3 28 o o o 4 27 o o - 4 21 o + o 4 11 o + o 4 30 o o o 4 32 o o o 4 35 o o o 5 8 o o + 5 24 o + o 7 25 + o o 7 30 + - o 8 24 o + - 8 32 o o o 9 10 + o o 9 13 o o o 10 13 - o o 10 30 o o o 11 21 o o o 11 24 o o - 11 25 o o o 12 16 o o o 12 19 o o o 12 24 o o - 13 30 + o o 14 22 o o o 14 15 o o o 14 25 o o o 14 36 o o o 15 36 o o o 15 25 o o o 16 19 o o o 17 34 o o o 17 20 o o o 18 20 o o o 18 23 o o o 18 25 o o o 19 32 o - o 20 34 o o o 20 23 o o o 20 25 o o o 21 27 o - - 22 23 o o o 23 34 o o o 24 29 - o + 25 37 - o o 26 31 - o - 26 29 - o o 26 28 - o o 26 36 o o o 28 33 o o o 28 31 o o - 28 29 o o o 28 32 o o o 29 33 o o o 33 37 o o o 
NaLiTiAl(PO4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 2-coordinate geometry to one Al(1), one P(2), and one O(22) atom. The Na(1)-Al(1) bond length is 1.01 Å. The Na(1)-P(2) bond length is 2.14 Å. The Na(1)-O(22) bond length is 1.76 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Ti(1), one Al(2), one O(12), and one O(17) atom. The Na(2)-Ti(1) bond length is 2.65 Å. The Na(2)-Al(2) bond length is 0.88 Å. The Na(2)-O(12) bond length is 2.54 Å. The Na(2)-O(17) bond length is 1.98 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one O(20) and one O(24) atom. The Li(1)-O(20) bond length is 0.97 Å. The Li(1)-O(24) bond length is 0.82 Å. In the second Li site, Li(2) is bonded in a distorted water-like geometry to one O(11), one O(16), and one O(18) atom. The Li(2)-O(11) bond length is 2.30 Å. The Li(2)-O(16) bond length is 0.63 Å. The Li(2)-O(18) bond length is 0.69 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one Na(2), one P(4), one O(14), one O(17), one O(19), and one O(22) atom. The Ti(1)-P(4) bond length is 2.31 Å. The Ti(1)-O(14) bond length is 2.86 Å. The Ti(1)-O(17) bond length is 2.92 Å. The Ti(1)-O(19) bond length is 2.92 Å. The Ti(1)-O(22) bond length is 2.73 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one P(1), one O(11), one O(17), and one O(5) atom. The Ti(2)-P(1) bond length is 1.00 Å. The Ti(2)-O(11) bond length is 2.24 Å. The Ti(2)-O(17) bond length is 2.85 Å. The Ti(2)-O(5) bond length is 2.38 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Na(1), one P(2), and one O(14) atom. The Al(1)-P(2) bond length is 1.99 Å. The Al(1)-O(14) bond length is 2.50 Å. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Na(2) and one O(17) atom. The Al(2)-O(17) bond length is 2.11 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Ti(2), one O(11), one O(14), and one O(19) atom. The P(1)-O(11) bond length is 2.08 Å. The P(1)-O(14) bond length is 2.40 Å. The P(1)-O(19) bond length is 2.32 Å. In the second P site, P(2) is bonded in a 6-coordinate geometry to one Na(1), one Al(1), one P(3), one P(6), one O(19), and one O(22) atom. The P(2)-P(3) bond length is 1.16 Å. The P(2)-P(6) bond length is 1.03 Å. The P(2)-O(19) bond length is 2.43 Å. The P(2)-O(22) bond length is 2.25 Å. In the third P site, P(3) is bonded in a 1-coordinate geometry to one P(2), one P(6), and one O(17) atom. The P(3)-P(6) bond length is 0.73 Å. The P(3)-O(17) bond length is 2.15 Å. In the fourth P site, P(4) is bonded in a single-bond geometry to one Ti(1), one O(11), one O(2), and one O(8) atom. The P(4)-O(11) bond length is 2.46 Å. The P(4)-O(2) bond length is 2.44 Å. The P(4)-O(8) bond length is 1.43 Å. In the fifth P site, P(5) is bonded in a distorted single-bond geometry to one O(11), one O(3), and one O(6) atom. The P(5)-O(11) bond length is 2.26 Å. The P(5)-O(3) bond length is 1.32 Å. The P(5)-O(6) bond length is 1.97 Å. In the sixth P site, P(6) is bonded in a 1-coordinate geometry to one P(2), one P(3), and one O(17) atom. The P(6)-O(17) bond length is 2.29 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one O(2), one O(23), and one O(9) atom. The O(1)-O(2) bond length is 1.44 Å. The O(1)-O(23) bond length is 1.25 Å. The O(1)-O(9) bond length is 0.96 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one P(4), one O(1), one O(16), one O(23), and one O(24) atom. The O(2)-O(16) bond length is 1.87 Å. The O(2)-O(23) bond length is 1.24 Å. The O(2)-O(24) bond length is 1.79 Å. In the third O site, O(3) is bonded in a distorted single-bond geometry to one P(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(15), one O(21), and one O(7) atom. The O(4)-O(15) bond length is 1.80 Å. The O(4)-O(21) bond length is 0.67 Å. The O(4)-O(7) bond length is 1.24 Å. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ti(2), one O(10), one O(7), and one O(9) atom. The O(5)-O(10) bond length is 1.93 Å. The O(5)-O(7) bond length is 1.15 Å. The O(5)-O(9) bond length is 1.72 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one P(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one O(21), one O(4), and one O(5) atom. The O(7)-O(21) bond length is 1.22 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one P(4) and one O(14) atom. The O(8)-O(14) bond length is 1.64 Å. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(5) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one O(21) and one O(5) atom. The O(10)-O(21) bond length is 1.78 Å. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(2), one Ti(2), one P(1), one P(4), and one P(5) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Na(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(18), and one O(23) atom. The O(13)-O(15) bond length is 1.65 Å. The O(13)-O(16) bond length is 1.79 Å. The O(13)-O(18) bond length is 1.60 Å. The O(13)-O(23) bond length is 1.55 Å. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ti(1), one Al(1), one P(1), and one O(8) atom. In the fifteenth O site, O(15) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(19), one O(20), and one O(4) atom. The O(15)-O(16) bond length is 1.44 Å. The O(15)-O(18) bond length is 1.37 Å. The O(15)-O(19) bond length is 1.85 Å. The O(15)-O(20) bond length is 1.50 Å. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one Li(2), one O(13), one O(15), one O(2), and one O(20) atom. The O(16)-O(20) bond length is 0.88 Å. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Na(2), one Ti(1), one Ti(2), one Al(2), one P(3), and one P(6) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Li(2), one O(13), and one O(15) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ti(1), one P(1), one P(2), and one O(15) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(1), one O(15), one O(16), and one O(24) atom. The O(20)-O(24) bond length is 0.84 Å. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one O(10), one O(4), and one O(7) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Na(1), one Ti(1), and one P(2) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one O(1), one O(13), and one O(2) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Li(1), one O(2), and one O(20) atom.