data_Np3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np3Br
_chemical_formula_sum   'Np3 Br1'
_cell_volume   77.36
_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
  Np  Np1  1  0.69  0.69  0.69  1.0
  Np  Np2  1  0.07  0.07  0.07  1.0
  Np  Np3  1  0.38  0.38  0.38  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Np3Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Np3Br
_chemical_formula_sum   'Np9 Br3'
_cell_volume   232.08
_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  0.31  1.0
  Np  Np1  3  0.0  0.0  0.62  1.0
  Np  Np2  3  0.0  0.0  0.93  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Np Np Np Br
Np Np Np Br 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
Np3Br crystallizes in the trigonal R3m space group. There are three inequivalent Np sites. In the first Np site, Np(1) is bonded in a 11-coordinate geometry to three equivalent Np(2), four equivalent Np(3), and four equivalent Br(1) atoms. All Np(1)-Np(2) bond lengths are 2.82 Å. There are three shorter (2.78 Å) and one longer (3.62 Å) Np(1)-Np(3) bond length. There are three shorter (2.78 Å) and one longer (3.62 Å) Np(1)-Br(1) bond length. In the second Np site, Np(2) is bonded in a single-bond geometry to three equivalent Np(1), four equivalent Np(3), and one Br(1) atom. There are three shorter (2.78 Å) and one longer (3.62 Å) Np(2)-Np(3) bond length. The Np(2)-Br(1) bond length is 0.85 Å. In the third Np site, Np(3) is bonded in a 11-coordinate geometry to four equivalent Np(1), four equivalent Np(2), and three equivalent Br(1) atoms. All Np(3)-Br(1) bond lengths are 2.82 Å. Br(1) is bonded in a single-bond geometry to one Np(2), three equivalent Np(3), and four equivalent Np(1) atoms.