data_NbCuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuBi
_chemical_formula_sum   'Nb1 Cu1 Bi1'
_cell_volume   69.82
_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
  Nb  Nb2  1  0.63  0.63  0.63  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.27  0.27  0.27  1.0

data_NbCuBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   11.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbCuBi
_chemical_formula_sum   'Nb3 Cu3 Bi3'
_cell_volume   209.46
_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
  Nb  Nb0  3  0.0  0.0  0.37  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.73  1.0

Nb Cu Bi
NbCuBi crystallizes in the trigonal R3m space group. Nb(1) is bonded in a hexagonal planar geometry to three equivalent Cu(1) and three equivalent Bi(1) atoms. All Nb(1)-Cu(1) bond lengths are 2.69 Å. All Nb(1)-Bi(1) bond lengths are 2.69 Å. Cu(1) is bonded to three equivalent Nb(1) and four equivalent Bi(1) atoms to form CuNb3Bi4 hexagonal pyramids that share corners with three equivalent Bi(1)Nb3Cu4 hexagonal pyramids, corners with six equivalent Cu(1)Nb3Bi4 hexagonal pyramids, edges with three equivalent Bi(1)Nb3Cu4 hexagonal pyramids, and edges with six equivalent Cu(1)Nb3Bi4 hexagonal pyramids. There are three shorter (2.77 Å) and one longer (3.04 Å) Cu(1)-Bi(1) bond length. Bi(1) is bonded to three equivalent Nb(1) and four equivalent Cu(1) atoms to form distorted BiNb3Cu4 hexagonal pyramids that share corners with three equivalent Cu(1)Nb3Bi4 hexagonal pyramids, corners with six equivalent Bi(1)Nb3Cu4 hexagonal pyramids, edges with three equivalent Cu(1)Nb3Bi4 hexagonal pyramids, and edges with six equivalent Bi(1)Nb3Cu4 hexagonal pyramids.