data_NpU2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpU2Bi
_chemical_formula_sum   'Np1 U2 Bi1'
_cell_volume   92.73
_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  0.59  0.59  0.59  1.0
  U  U2  1  0.8  0.8  0.8  1.0
  U  U3  1  0.39  0.39  0.39  1.0
  Bi  Bi0  1  0.0  0.0  0.0  1.0

data_NpU2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NpU2Bi
_chemical_formula_sum   'Np3 U6 Bi3'
_cell_volume   278.2
_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
  Np  Np0  3  0.0  0.0  0.41  1.0
  U  U1  3  0.0  0.0  0.2  1.0
  U  U2  3  0.0  0.0  0.61  1.0
  Bi  Bi3  3  0.0  0.0  0.0  1.0

Np U U Bi
Np U U Bi 0 2 o o o 0 2 o + o 0 2 + o o 0 2 o o + 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 + + + 1 3 + + o 1 3 o + + 1 3 + o + 2 3 o o + 2 3 o + o 2 3 + o o 
NpU2Bi crystallizes in the trigonal R3m space group. Np(1) is bonded in a 5-coordinate geometry to one U(1), one U(2), and three equivalent Bi(1) atoms. The Np(1)-U(1) bond length is 2.54 Å. The Np(1)-U(2) bond length is 2.54 Å. All Np(1)-Bi(1) bond lengths are 3.07 Å. There are two inequivalent U sites. In the first U site, U(1) is bonded in a 1-coordinate geometry to one Np(1) and four equivalent Bi(1) atoms. There is one shorter (2.54 Å) and three longer (3.35 Å) U(1)-Bi(1) bond lengths. In the second U site, U(2) is bonded to one Np(1) and three equivalent Bi(1) atoms to form distorted corner-sharing UNpBi3 tetrahedra. All U(2)-Bi(1) bond lengths are 3.01 Å. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Np(1), three equivalent U(2), and four equivalent U(1) atoms.