data_NpTl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpTl2Cr
_chemical_formula_sum   'Np1 Tl2 Cr1'
_cell_volume   84.11
_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  0.48  0.48  0.48  1.0
  Tl  Tl2  1  0.22  0.22  0.22  1.0
  Tl  Tl3  1  0.74  0.74  0.74  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_NpTl2Cr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NpTl2Cr
_chemical_formula_sum   'Np3 Tl6 Cr3'
_cell_volume   252.32
_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  0.52  1.0
  Tl  Tl1  3  0.0  0.0  0.26  1.0
  Tl  Tl2  3  0.0  0.0  0.78  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Np Tl Tl Cr
Np Tl Tl Cr 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 - - o 1 2 - o - 1 2 o - - 2 3 o + + 2 3 + o + 2 3 + + o 2 3 + + + 
NpCrTl2 is Heusler structured and crystallizes in the trigonal R3m space group. Np(1) is bonded in a 8-coordinate geometry to six equivalent Cr(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. There are three shorter (3.33 Å) and three longer (3.64 Å) Np(1)-Cr(1) bond lengths. There are three shorter (2.97 Å) and one longer (3.15 Å) Np(1)-Tl(1) bond length. There are three shorter (2.97 Å) and one longer (3.15 Å) Np(1)-Tl(2) bond length. Cr(1) is bonded in a 14-coordinate geometry to six equivalent Np(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. There is one shorter (2.61 Å) and three longer (3.17 Å) Cr(1)-Tl(1) bond lengths. There are three shorter (2.97 Å) and one longer (3.15 Å) Cr(1)-Tl(2) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to four equivalent Np(1) and four equivalent Cr(1) atoms. In the second Tl site, Tl(2) is bonded in a distorted body-centered cubic geometry to four equivalent Np(1) and four equivalent Cr(1) atoms.