data_NpPa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpPa2Ir
_chemical_formula_sum   'Np1 Pa2 Ir1'
_cell_volume   81.14
_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
  Np  Np1  1  0.44  0.44  0.44  1.0
  Pa  Pa2  1  0.15  0.15  0.15  1.0
  Pa  Pa3  1  0.72  0.72  0.72  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_NpPa2Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NpPa2Ir
_chemical_formula_sum   'Np3 Pa6 Ir3'
_cell_volume   243.42
_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
  Np  Np0  3  0.0  0.0  0.56  1.0
  Pa  Pa1  3  0.0  0.0  0.28  1.0
  Pa  Pa2  3  0.0  0.0  0.85  1.0
  Ir  Ir3  3  0.0  0.0  0.0  1.0

Np Pa Pa Ir
NpPa2Ir is Heusler structured and crystallizes in the trigonal R3m space group. Np(1) is bonded in a 11-coordinate geometry to four equivalent Pa(1), four equivalent Pa(2), and three equivalent Ir(1) atoms. There are three shorter (2.87 Å) and one longer (3.36 Å) Np(1)-Pa(1) bond length. There are three shorter (2.87 Å) and one longer (3.36 Å) Np(1)-Pa(2) bond length. All Np(1)-Ir(1) bond lengths are 3.06 Å. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a single-bond geometry to four equivalent Np(1) and one Ir(1) atom. The Pa(1)-Ir(1) bond length is 1.84 Å. In the second Pa site, Pa(2) is bonded in a 8-coordinate geometry to four equivalent Np(1) and four equivalent Ir(1) atoms. There are three shorter (2.87 Å) and one longer (3.36 Å) Pa(2)-Ir(1) bond length. Ir(1) is bonded in a single-bond geometry to three equivalent Np(1), one Pa(1), and four equivalent Pa(2) atoms.