data_Np2PaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np2PaBi
_chemical_formula_sum   'Np2 Pa1 Bi1'
_cell_volume   91.77
_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  0.37  0.37  0.37  1.0
  Np  Np2  1  0.79  0.79  0.79  1.0
  Pa  Pa3  1  0.58  0.58  0.58  1.0
  Bi  Bi0  1  0.0  0.0  0.0  1.0

data_Np2PaBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Np2PaBi
_chemical_formula_sum   'Np6 Pa3 Bi3'
_cell_volume   275.32
_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  0.21  1.0
  Np  Np1  3  0.0  0.0  0.63  1.0
  Pa  Pa2  3  0.0  0.0  0.42  1.0
  Bi  Bi3  3  0.0  0.0  0.0  1.0

Np Np Pa Bi
Np2PaBi 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 four equivalent Pa(1) and three equivalent Bi(1) atoms to form a mixture of distorted edge and corner-sharing NpPa4Bi3 trigonal pyramids. There is one shorter (2.60 Å) and three longer (3.30 Å) Np(1)-Pa(1) bond lengths. All Np(1)-Bi(1) bond lengths are 2.96 Å. In the second Np site, Np(2) is bonded in a 2-coordinate geometry to four equivalent Pa(1) and four equivalent Bi(1) atoms. There is one shorter (2.60 Å) and three longer (3.30 Å) Np(2)-Pa(1) bond lengths. There is one shorter (2.60 Å) and three longer (3.30 Å) Np(2)-Bi(1) bond lengths. Pa(1) is bonded in a 11-coordinate geometry to four equivalent Np(1), four equivalent Np(2), and three equivalent Bi(1) atoms. All Pa(1)-Bi(1) bond lengths are 3.11 Å. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Np(1), four equivalent Np(2), and three equivalent Pa(1) atoms.