data_YNbRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YNbRe
_chemical_formula_sum   'Y1 Nb1 Re1'
_cell_volume   66.64
_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
  Y  Y2  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.83  0.83  0.83  1.0
  Re  Re1  1  0.22  0.22  0.22  1.0

data_YNbRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YNbRe
_chemical_formula_sum   'Y3 Nb3 Re3'
_cell_volume   199.93
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.17  1.0
  Re  Re2  3  0.0  0.0  0.78  1.0

Y Nb Re
Y Nb Re 0 1 - - - 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 1 2 + + o 1 2 + o + 1 2 o + + 
YNbRe is half-Heusler structured and crystallizes in the trigonal R3m space group. Y(1) is bonded in a 2-coordinate geometry to one Nb(1) and four equivalent Re(1) atoms. The Y(1)-Nb(1) bond length is 1.93 Å. There is one shorter (2.43 Å) and three longer (2.93 Å) Y(1)-Re(1) bond lengths. Nb(1) is bonded in a distorted single-bond geometry to one Y(1) and three equivalent Re(1) atoms. All Nb(1)-Re(1) bond lengths are 2.71 Å. Re(1) is bonded in a 7-coordinate geometry to four equivalent Y(1) and three equivalent Nb(1) atoms.