data_HfNp2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNp2Al
_chemical_formula_sum   'Hf1 Np2 Al1'
_cell_volume   90.07
_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  Hf1  1  0.56  0.56  0.56  1.0
  Np  Np2  1  0.34  0.34  0.34  1.0
  Np  Np3  1  0.78  0.78  0.78  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_HfNp2Al
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfNp2Al
_chemical_formula_sum   'Hf3 Np6 Al3'
_cell_volume   270.2
_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
  Hf  Hf0  3  0.0  0.0  0.44  1.0
  Np  Np1  3  0.0  0.0  0.22  1.0
  Np  Np2  3  0.0  0.0  0.66  1.0
  Al  Al3  3  0.0  0.0  0.0  1.0

Hf Np Np Al
Np2HfAl is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Np sites. In the first Np site, Np(1) is bonded to three equivalent Np(2), four equivalent Hf(1), and three equivalent Al(1) atoms to form a mixture of distorted face and corner-sharing NpHf4Np3Al3 trigonal pyramids. All Np(1)-Np(2) bond lengths are 3.20 Å. There is one shorter (2.73 Å) and three longer (3.22 Å) Np(1)-Hf(1) bond lengths. All Np(1)-Al(1) bond lengths are 2.91 Å. In the second Np site, Np(2) is bonded in a 11-coordinate geometry to three equivalent Np(1), four equivalent Hf(1), and four equivalent Al(1) atoms. There is one shorter (2.73 Å) and three longer (3.22 Å) Np(2)-Hf(1) bond lengths. There is one shorter (2.73 Å) and three longer (3.22 Å) Np(2)-Al(1) bond lengths. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Np(1), four equivalent Np(2), and three equivalent Al(1) atoms. All Hf(1)-Al(1) bond lengths are 3.20 Å. Al(1) is bonded in a 10-coordinate geometry to three equivalent Np(1), four equivalent Np(2), and three equivalent Hf(1) atoms.