data_HfAl2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAl2P
_chemical_formula_sum   'Hf1 Al2 P1'
_cell_volume   66.36
_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
  Hf  Hf2  1  0.0  0.0  0.93  1.0
  Al  Al0  1  0.68  0.68  0.27  1.0
  Al  Al1  1  0.68  0.68  0.59  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_HfAl2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfAl2P
_chemical_formula_sum   'Hf2 Al4 P2'
_cell_volume   132.73
_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
  Hf  Hf0  2  0.0  0.0  0.93  1.0
  Al  Al1  2  0.18  0.5  0.27  1.0
  Al  Al2  2  0.18  0.5  0.59  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Hf Al Al P
Hf Al Al P 0 3 o o + 1 3 + + o 1 2 o o o 
HfAl2P crystallizes in the monoclinic Cm space group. Hf(1) is bonded in a single-bond geometry to three equivalent Al(2) and one P(1) atom. There is one shorter (2.51 Å) and two longer (3.23 Å) Hf(1)-Al(2) bond lengths. The Hf(1)-P(1) bond length is 0.40 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 1-coordinate geometry to one Al(2) and one P(1) atom. The Al(1)-Al(2) bond length is 1.85 Å. The Al(1)-P(1) bond length is 2.21 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to three equivalent Hf(1) and one Al(1) atom. P(1) is bonded in a single-bond geometry to one Hf(1) and one Al(1) atom.