data_NbZnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbZnBi2
_chemical_formula_sum   'Nb1 Zn1 Bi2'
_cell_volume   97.35
_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  0.48  0.48  0.48  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.83  0.83  0.83  1.0
  Bi  Bi1  1  0.65  0.65  0.65  1.0

data_NbZnBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbZnBi2
_chemical_formula_sum   'Nb3 Zn3 Bi6'
_cell_volume   292.06
_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  0.52  1.0
  Zn  Zn1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.17  1.0
  Bi  Bi3  3  0.0  0.0  0.35  1.0

Nb Zn Bi Bi
NbZnBi2 crystallizes in the trigonal R3m space group. Nb(1) is bonded to one Bi(2) and three equivalent Bi(1) atoms to form distorted NbBi4 trigonal pyramids that share  a cornercorner with one Bi(1)Nb3ZnBi trigonal bipyramid, corners with three equivalent Bi(2)NbZn3Bi trigonal bipyramids, and corners with six equivalent Nb(1)Bi4 trigonal pyramids. The Nb(1)-Bi(2) bond length is 2.21 Å. All Nb(1)-Bi(1) bond lengths are 2.99 Å. Zn(1) is bonded in a 4-coordinate geometry to one Bi(1) and three equivalent Bi(2) atoms. The Zn(1)-Bi(1) bond length is 2.21 Å. All Zn(1)-Bi(2) bond lengths are 2.99 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent Nb(1), one Zn(1), and one Bi(2) atom to form distorted BiNb3ZnBi trigonal bipyramids that share corners with six equivalent Bi(1)Nb3ZnBi trigonal bipyramids,  a cornercorner with one Nb(1)Bi4 trigonal pyramid, and edges with three equivalent Bi(2)NbZn3Bi trigonal bipyramids. The Bi(1)-Bi(2) bond length is 2.21 Å. In the second Bi site, Bi(2) is bonded to one Nb(1), three equivalent Zn(1), and one Bi(1) atom to form distorted BiNbZn3Bi trigonal bipyramids that share corners with six equivalent Bi(2)NbZn3Bi trigonal bipyramids, corners with three equivalent Nb(1)Bi4 trigonal pyramids, and edges with three equivalent Bi(1)Nb3ZnBi trigonal bipyramids.