data_Nd2ZnRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2ZnRe
_chemical_formula_sum   'Nd2 Zn1 Re1'
_cell_volume   92.3
_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
  Nd  Nd0  1  0.79  0.79  0.79  1.0
  Nd  Nd1  1  0.38  0.38  0.38  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.59  0.59  0.59  1.0

data_Nd2ZnRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nd2ZnRe
_chemical_formula_sum   'Nd6 Zn3 Re3'
_cell_volume   276.89
_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
  Nd  Nd0  3  0.0  0.0  0.21  1.0
  Nd  Nd1  3  0.0  0.0  0.62  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.41  1.0

Nd Nd Zn Re
Nd2ReZn is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted linear geometry to one Re(1) and four equivalent Zn(1) atoms. The Nd(1)-Re(1) bond length is 2.57 Å. There is one shorter (2.57 Å) and three longer (3.33 Å) Nd(1)-Zn(1) bond lengths. In the second Nd site, Nd(2) is bonded in a 1-coordinate geometry to one Re(1) and three equivalent Zn(1) atoms. The Nd(2)-Re(1) bond length is 2.57 Å. All Nd(2)-Zn(1) bond lengths are 2.99 Å. Re(1) is bonded in a distorted linear geometry to one Nd(1), one Nd(2), and three equivalent Zn(1) atoms. All Re(1)-Zn(1) bond lengths are 3.09 Å. Zn(1) is bonded in a 10-coordinate geometry to three equivalent Nd(2), four equivalent Nd(1), and three equivalent Re(1) atoms.