data_LiNpPa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNpPa2
_chemical_formula_sum   'Li1 Np1 Pa2'
_cell_volume   81.8
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Np  Np1  1  0.45  0.45  0.45  1.0
  Pa  Pa2  1  0.17  0.17  0.17  1.0
  Pa  Pa3  1  0.72  0.72  0.72  1.0

data_LiNpPa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiNpPa2
_chemical_formula_sum   'Li3 Np3 Pa6'
_cell_volume   245.39
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Np  Np1  3  0.0  0.0  0.55  1.0
  Pa  Pa2  3  0.0  0.0  0.28  1.0
  Pa  Pa3  3  0.0  0.0  0.83  1.0

Li Np Pa Pa
Li Np Pa Pa 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 0 3 - - - 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o - - 2 3 - o - 2 3 - - o 
LiNpPa2 is Heusler structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to three equivalent Np(1), one Pa(1), and four equivalent Pa(2) atoms. All Li(1)-Np(1) bond lengths are 3.11 Å. The Li(1)-Pa(1) bond length is 2.01 Å. There are three shorter (2.89 Å) and one longer (3.31 Å) Li(1)-Pa(2) bond length. Np(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Pa(1), and four equivalent Pa(2) atoms. There are three shorter (2.89 Å) and one longer (3.31 Å) Np(1)-Pa(1) bond length. There are three shorter (2.89 Å) and one longer (3.31 Å) Np(1)-Pa(2) bond length. There are two inequivalent Pa sites. In the first Pa site, Pa(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Np(1) atoms. In the second Pa site, Pa(2) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Np(1) atoms.