data_BaNbGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNbGa
_chemical_formula_sum   'Ba1 Nb1 Ga1'
_cell_volume   93.19
_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
  Ba  Ba0  1  0.4  0.4  0.4  1.0
  Nb  Nb2  1  0.8  0.8  0.8  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0

data_BaNbGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNbGa
_chemical_formula_sum   'Ba3 Nb3 Ga3'
_cell_volume   279.57
_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
  Ba  Ba0  3  0.0  0.0  0.6  1.0
  Nb  Nb1  3  0.0  0.0  0.2  1.0
  Ga  Ga2  3  0.0  0.0  -0.0  1.0

Ba Nb Ga
BaNbGa crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted hexagonal planar geometry to three equivalent Nb(1) and three equivalent Ga(1) atoms. All Ba(1)-Nb(1) bond lengths are 3.06 Å. All Ba(1)-Ga(1) bond lengths are 3.05 Å. Nb(1) is bonded to three equivalent Ba(1) and one Ga(1) atom to form distorted NbBa3Ga tetrahedra that share corners with three equivalent Ga(1)Ba3Nb tetrahedra, corners with six equivalent Nb(1)Ba3Ga tetrahedra, and edges with three equivalent Ga(1)Ba3Nb tetrahedra. The Nb(1)-Ga(1) bond length is 2.50 Å. Ga(1) is bonded to three equivalent Ba(1) and one Nb(1) atom to form distorted GaBa3Nb tetrahedra that share corners with three equivalent Nb(1)Ba3Ga tetrahedra, corners with six equivalent Ga(1)Ba3Nb tetrahedra, and edges with three equivalent Nb(1)Ba3Ga tetrahedra.