data_NbAl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2P
_chemical_formula_sum   'Nb1 Al2 P1'
_cell_volume   63.72
_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
  Nb  Nb2  1  0.76  0.76  0.76  1.0
  Al  Al0  1  0.59  0.59  0.59  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  P  P3  1  0.17  0.17  0.17  1.0

data_NbAl2P
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   10.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbAl2P
_chemical_formula_sum   'Nb3 Al6 P3'
_cell_volume   191.16
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Nb  Nb0  3  0.0  0.0  0.24  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Al  Al2  3  0.0  0.0  0.41  1.0
  P  P3  3  0.0  0.0  0.83  1.0

Nb Al Al P
NbAl2P crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 4-coordinate geometry to one Al(1) and three equivalent P(1) atoms. The Nb(1)-Al(1) bond length is 1.87 Å. All Nb(1)-P(1) bond lengths are 2.74 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one Nb(1) and three equivalent P(1) atoms to form distorted corner-sharing AlNbP3 tetrahedra. All Al(1)-P(1) bond lengths are 2.74 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one P(1) atom. The Al(2)-P(1) bond length is 1.87 Å. P(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1), one Al(2), and three equivalent Al(1) atoms.