data_Al3NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04
_cell_length_b   3.41
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3NiP
_chemical_formula_sum   'Al12 Ni4 P4'
_cell_volume   305.15
_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
  Al  Al0  1  0.16  0.85  0.08  1.0
  Al  Al1  1  0.39  0.56  0.13  1.0
  Al  Al2  1  0.87  0.56  0.82  1.0
  Al  Al3  1  0.64  0.85  0.77  1.0
  Al  Al4  1  0.72  0.85  0.39  1.0
  Al  Al5  1  0.84  0.56  0.44  1.0
  Al  Al6  1  0.32  0.56  0.51  1.0
  Al  Al7  1  0.2  0.85  0.46  1.0
  Al  Al8  1  0.97  0.85  0.94  1.0
  Al  Al9  1  0.59  0.56  0.89  1.0
  Al  Al10  1  0.07  0.56  0.96  1.0
  Al  Al11  1  0.45  0.85  0.01  1.0
  Ni  Ni12  1  0.46  0.85  0.67  1.0
  Ni  Ni13  1  0.1  0.56  0.62  1.0
  Ni  Ni14  1  0.58  0.56  0.23  1.0
  Ni  Ni15  1  0.94  0.85  0.28  1.0
  P  P16  1  0.71  0.85  0.52  1.0
  P  P17  1  0.85  0.56  0.57  1.0
  P  P18  1  0.33  0.56  0.38  1.0
  P  P19  1  0.19  0.85  0.33  1.0

data_Al3NiP
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.41
_cell_length_b   9.04
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al3NiP
_chemical_formula_sum   'Al12 Ni4 P4'
_cell_volume   305.15
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.15  0.13  0.82  1.0
  Al  Al1  2  0.15  0.68  0.51  1.0
  Al  Al2  2  0.15  0.93  0.06  1.0
  Al  Al3  2  0.15  0.2  0.44  1.0
  Al  Al4  2  0.15  0.45  0.99  1.0
  Al  Al5  2  0.15  0.64  0.13  1.0
  Ni  Ni6  2  0.15  0.42  0.33  1.0
  Ni  Ni7  2  0.15  0.94  0.72  1.0
  P  P8  2  0.15  0.67  0.38  1.0
  P  P9  2  0.15  0.19  0.57  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni P P P P
Al Al Al Al Al Al Al Al Al Al Al Al Ni Ni Ni Ni P P P P 0 10 o o - 1 11 o o o 1 14 o o o 2 8 o o o 3 9 o o o 3 12 o o o 4 16 o o o 4 14 o o o 4 15 o o o 5 17 o o o 5 15 o o o 6 18 o o o 6 12 o o o 6 13 o o o 7 19 o o o 7 13 o o o 8 10 + o o 9 11 o o + 13 17 - o o 15 19 + o o 
NiAl3P crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to one Al(2) and one Al(3) atom. The Ni(1)-Al(2) bond length is 1.98 Å. The Ni(1)-Al(3) bond length is 2.19 Å. In the second Ni site, Ni(2) is bonded in a 5-coordinate geometry to one Al(1), one Al(3), two equivalent Al(4), and one P(2) atom. The Ni(2)-Al(1) bond length is 2.86 Å. The Ni(2)-Al(3) bond length is 2.26 Å. There is one shorter (2.02 Å) and one longer (2.98 Å) Ni(2)-Al(4) bond length. The Ni(2)-P(2) bond length is 2.31 Å. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to one Ni(2), one Al(5), and one P(2) atom. The Al(1)-Al(5) bond length is 1.81 Å. The Al(1)-P(2) bond length is 2.50 Å. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one Ni(1), one Al(6), and one P(1) atom. The Al(2)-Al(6) bond length is 1.68 Å. The Al(2)-P(1) bond length is 2.55 Å. In the third Al site, Al(3) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), and one P(1) atom. The Al(3)-P(1) bond length is 1.26 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to two equivalent Ni(2) and one P(2) atom. The Al(4)-P(2) bond length is 1.26 Å. In the fifth Al site, Al(5) is bonded in a 2-coordinate geometry to one Al(1) and one Al(5) atom. The Al(5)-Al(5) bond length is 1.37 Å. In the sixth Al site, Al(6) is bonded in a 2-coordinate geometry to one Al(2) and one Al(6) atom. The Al(6)-Al(6) bond length is 1.96 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted single-bond geometry to one Al(2) and one Al(3) atom. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Ni(2), one Al(1), and one Al(4) atom.