data_ThNp2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNp2Os
_chemical_formula_sum   'Th1 Np2 Os1'
_cell_volume   88.06
_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
  Th  Th3  1  0.53  0.53  0.53  1.0
  Np  Np0  1  0.3  0.3  0.3  1.0
  Np  Np1  1  0.77  0.77  0.77  1.0
  Os  Os2  1  0.0  0.0  0.0  1.0

data_ThNp2Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   12.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ThNp2Os
_chemical_formula_sum   'Th3 Np6 Os3'
_cell_volume   264.18
_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
  Th  Th0  3  0.0  0.0  0.47  1.0
  Np  Np1  3  0.0  0.0  0.23  1.0
  Np  Np2  3  0.0  0.0  0.7  1.0
  Os  Os3  3  0.0  0.0  0.0  1.0

Th Np Np Os
Th Np Np Os 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 3 o + + 0 3 + o + 0 3 + + o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
Np2ThOs 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 in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Os(1) atoms. There is one shorter (2.87 Å) and three longer (3.13 Å) Np(1)-Th(1) bond lengths. There are three shorter (2.92 Å) and one longer (3.63 Å) Np(1)-Os(1) bond length. In the second Np site, Np(2) is bonded in a 8-coordinate geometry to four equivalent Th(1) and four equivalent Os(1) atoms. There is one shorter (2.87 Å) and three longer (3.13 Å) Np(2)-Th(1) bond lengths. There is one shorter (2.87 Å) and three longer (3.13 Å) Np(2)-Os(1) bond lengths. Th(1) is bonded in a 11-coordinate geometry to four equivalent Np(1), four equivalent Np(2), and three equivalent Os(1) atoms. All Th(1)-Os(1) bond lengths are 3.33 Å. Os(1) is bonded in a 7-coordinate geometry to four equivalent Np(1), four equivalent Np(2), and three equivalent Th(1) atoms.