data_NbGaBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaBi2
_chemical_formula_sum   'Nb1 Ga1 Bi2'
_cell_volume   98.82
_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  Nb3  1  0.5  0.5  0.5  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.67  0.67  0.67  1.0
  Bi  Bi1  1  0.83  0.83  0.83  1.0

data_NbGaBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbGaBi2
_chemical_formula_sum   'Nb3 Ga3 Bi6'
_cell_volume   296.47
_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  0.5  1.0
  Ga  Ga1  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  0.33  1.0

Nb Ga Bi Bi
NbGaBi2 crystallizes in the trigonal R3m space group. Nb(1) is bonded to one Bi(1) and three equivalent Bi(2) atoms to form distorted NbBi4 trigonal pyramids that share  a cornercorner with one Bi(2)Nb3GaBi trigonal bipyramid, corners with six equivalent Nb(1)Bi4 trigonal pyramids, and edges with three equivalent Ga(1)Bi4 trigonal pyramids. The Nb(1)-Bi(1) bond length is 2.10 Å. All Nb(1)-Bi(2) bond lengths are 3.00 Å. Ga(1) is bonded to one Bi(2) and three equivalent Bi(1) atoms to form distorted GaBi4 trigonal pyramids that share corners with three equivalent Bi(2)Nb3GaBi trigonal bipyramids, corners with six equivalent Ga(1)Bi4 trigonal pyramids, and edges with three equivalent Nb(1)Bi4 trigonal pyramids. The Ga(1)-Bi(2) bond length is 2.10 Å. All Ga(1)-Bi(1) bond lengths are 3.00 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 5-coordinate geometry to one Nb(1), three equivalent Ga(1), and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 2.10 Å. In the second Bi site, Bi(2) is bonded to three equivalent Nb(1), one Ga(1), and one Bi(1) atom to form BiNb3GaBi trigonal bipyramids that share corners with six equivalent Bi(2)Nb3GaBi trigonal bipyramids,  a cornercorner with one Nb(1)Bi4 trigonal pyramid, and corners with three equivalent Ga(1)Bi4 trigonal pyramids.