data_NaAlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12
_cell_length_b   8.95
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAlP2
_chemical_formula_sum   'Na4 Al4 P8'
_cell_volume   357.58
_cell_formula_units_Z   4
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  Na4  1  0.71  0.86  0.63  1.0
  Na  Na5  1  0.41  0.09  0.44  1.0
  Na  Na6  1  0.15  0.56  0.63  1.0
  Na  Na7  1  0.97  0.39  0.44  1.0
  Al  Al0  1  0.65  0.82  0.17  1.0
  Al  Al1  1  0.47  0.13  0.97  1.0
  Al  Al2  1  0.09  0.61  0.17  1.0
  Al  Al3  1  0.04  0.34  0.97  1.0
  P  P8  1  0.98  0.94  0.89  1.0
  P  P9  1  0.14  0.01  0.08  1.0
  P  P10  1  0.54  0.48  0.89  1.0
  P  P11  1  0.58  0.47  0.08  1.0
  P  P12  1  0.91  0.67  0.36  1.0
  P  P13  1  0.22  0.28  0.16  1.0
  P  P14  1  0.47  0.75  0.36  1.0
  P  P15  1  0.65  0.2  0.16  1.0

data_NaAlP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.61
_cell_length_b   7.12
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAlP2
_chemical_formula_sum   'Na4 Al4 P8'
_cell_volume   357.58
_cell_formula_units_Z   4
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  0.44  0.41  0.09  1.0
  Na  Na1  1  0.44  0.97  0.39  1.0
  Na  Na2  1  0.63  0.15  0.56  1.0
  Na  Na3  1  0.63  0.71  0.86  1.0
  Al  Al4  1  0.17  0.09  0.61  1.0
  Al  Al5  1  0.17  0.65  0.82  1.0
  Al  Al6  1  0.97  0.04  0.34  1.0
  Al  Al7  1  0.97  0.47  0.13  1.0
  P  P8  1  0.08  0.14  0.01  1.0
  P  P9  1  0.08  0.58  0.47  1.0
  P  P10  1  0.16  0.22  0.28  1.0
  P  P11  1  0.16  0.65  0.2  1.0
  P  P12  1  0.36  0.47  0.75  1.0
  P  P13  1  0.36  0.91  0.67  1.0
  P  P14  1  0.89  0.54  0.48  1.0
  P  P15  1  0.89  0.98  0.94  1.0

Na Na Na Na Al Al Al Al P P P P P P P P
NaAlP2 crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a 3-coordinate geometry to one P(1), one P(5), and one P(7) atom. The Na(1)-P(1) bond length is 2.49 Å. The Na(1)-P(5) bond length is 2.70 Å. The Na(1)-P(7) bond length is 2.52 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Al(2), one P(2), one P(6), one P(7), and one P(8) atom. There is one shorter (2.70 Å) and one longer (3.05 Å) Na(2)-Al(2) bond length. The Na(2)-P(2) bond length is 2.86 Å. The Na(2)-P(6) bond length is 2.70 Å. The Na(2)-P(7) bond length is 3.03 Å. The Na(2)-P(8) bond length is 2.52 Å. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one Na(4), one Al(4), two equivalent Al(3), one P(3), one P(5), and one P(7) atom. The Na(3)-Na(4) bond length is 2.28 Å. The Na(3)-Al(4) bond length is 2.84 Å. There is one shorter (2.70 Å) and one longer (3.05 Å) Na(3)-Al(3) bond length. The Na(3)-P(3) bond length is 3.22 Å. The Na(3)-P(5) bond length is 2.52 Å. The Na(3)-P(7) bond length is 3.23 Å. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one Na(3), one Al(3), two equivalent Al(4), one P(5), one P(6), and one P(8) atom. The Na(4)-Al(3) bond length is 2.61 Å. There is one shorter (2.70 Å) and one longer (3.05 Å) Na(4)-Al(4) bond length. The Na(4)-P(5) bond length is 2.60 Å. The Na(4)-P(6) bond length is 2.52 Å. The Na(4)-P(8) bond length is 3.23 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 1-coordinate geometry to one P(5) and one P(7) atom. The Al(1)-P(5) bond length is 2.51 Å. The Al(1)-P(7) bond length is 1.77 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to two equivalent Na(2), one P(2), and one P(8) atom. The Al(2)-P(2) bond length is 2.71 Å. The Al(2)-P(8) bond length is 1.77 Å. In the third Al site, Al(3) is bonded in a distorted single-bond geometry to one Na(4), two equivalent Na(3), and one P(5) atom. The Al(3)-P(5) bond length is 1.77 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Na(3), two equivalent Na(4), and one P(6) atom. The Al(4)-P(6) bond length is 1.77 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a distorted linear geometry to one Na(1) and one P(2) atom. The P(1)-P(2) bond length is 1.66 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to one Na(2), one Al(2), one P(1), and one P(6) atom. The P(2)-P(6) bond length is 2.53 Å. In the third P site, P(3) is bonded in a distorted bent 120 degrees geometry to one Na(3) and one P(4) atom. The P(3)-P(4) bond length is 1.13 Å. In the fourth P site, P(4) is bonded in a distorted single-bond geometry to one P(3) atom. In the fifth P site, P(5) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Al(1), and one Al(3) atom. In the sixth P site, P(6) is bonded in a 1-coordinate geometry to one Na(2), one Na(4), one Al(4), and one P(2) atom. In the seventh P site, P(7) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Na(3), and one Al(1) atom. In the eighth P site, P(8) is bonded in a 1-coordinate geometry to one Na(2), one Na(4), and one Al(2) atom.