data_Th2NpCu
_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   Th2NpCu
_chemical_formula_sum   'Th2 Np1 Cu1'
_cell_volume   92.59
_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  Th2  1  0.39  0.39  0.39  1.0
  Th  Th3  1  0.8  0.8  0.8  1.0
  Np  Np1  1  0.59  0.59  0.59  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_Th2NpCu
_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   Th2NpCu
_chemical_formula_sum   'Th6 Np3 Cu3'
_cell_volume   277.77
_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  0.2  1.0
  Th  Th1  3  0.0  0.0  0.61  1.0
  Np  Np2  3  0.0  0.0  0.41  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Th Th Np Cu
NpTh2Cu is Heusler structured and crystallizes in the trigonal R3m space group. Np(1) is bonded in a 5-coordinate geometry to one Th(1), one Th(2), and three equivalent Cu(1) atoms. The Np(1)-Th(1) bond length is 2.55 Å. The Np(1)-Th(2) bond length is 2.55 Å. All Np(1)-Cu(1) bond lengths are 3.08 Å. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to one Np(1) and three equivalent Cu(1) atoms to form distorted corner-sharing ThNpCu3 tetrahedra. All Th(1)-Cu(1) bond lengths are 3.00 Å. In the second Th site, Th(2) is bonded in a 2-coordinate geometry to one Np(1) and four equivalent Cu(1) atoms. There is one shorter (2.55 Å) and three longer (3.34 Å) Th(2)-Cu(1) bond lengths. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Np(1), three equivalent Th(1), and four equivalent Th(2) atoms.