data_Al2NiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   7.07
_cell_angle_alpha   153.31
_cell_angle_beta   153.31
_cell_angle_gamma   38.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2NiP2
_chemical_formula_sum   'Al2 Ni1 P2'
_cell_volume   71.06
_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
  Al  Al0  1  0.0  0.0  0.93  1.0
  Al  Al1  1  0.0  0.0  0.42  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.63  0.34  1.0
  P  P4  1  0.63  0.0  0.34  1.0

data_Al2NiP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   109.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2NiP2
_chemical_formula_sum   'Al4 Ni2 P4'
_cell_volume   142.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.07  1.0
  Al  Al1  2  0.0  0.0  0.58  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  P  P3  4  0.32  0.68  0.29  1.0

Al Al Ni P P
Al Al Ni P P 0 2 o o + 1 4 - o o 1 3 o - o 3 4 - + o 
NiAl2P2 crystallizes in the monoclinic Cm space group. Ni(1) is bonded in a single-bond geometry to one Al(1) and one Al(2) atom. The Ni(1)-Al(1) bond length is 0.48 Å. The Ni(1)-Al(2) bond length is 3.00 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Ni(1) and four equivalent P(1) atoms. There are two shorter (2.20 Å) and two longer (2.29 Å) Al(1)-P(1) bond lengths. In the second Al site, Al(2) is bonded in a 3-coordinate geometry to one Ni(1) and two equivalent P(1) atoms. Both Al(2)-P(1) bond lengths are 2.09 Å. P(1) is bonded in a 4-coordinate geometry to one Al(2), two equivalent Al(1), and one P(1) atom. The P(1)-P(1) bond length is 1.70 Å.