data_TaInGaBi
_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   TaInGaBi
_chemical_formula_sum   'Ta1 In1 Ga1 Bi1'
_cell_volume   98.78
_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
  Ta  Ta3  1  0.5  0.5  0.5  1.0
  In  In2  1  0.83  0.83  0.83  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.67  0.67  0.67  1.0

data_TaInGaBi
_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   TaInGaBi
_chemical_formula_sum   'Ta3 In3 Ga3 Bi3'
_cell_volume   296.35
_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
  Ta  Ta0  3  0.0  0.0  0.5  1.0
  In  In1  3  0.0  0.0  0.17  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.33  1.0

Ta In Ga Bi
Ta In Ga Bi 0 3 o o o 1 3 o o o 1 2 + + + 
TaInGaBi crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted single-bond geometry to three equivalent In(1) and one Bi(1) atom. All Ta(1)-In(1) bond lengths are 3.00 Å. The Ta(1)-Bi(1) bond length is 2.10 Å. In(1) is bonded to three equivalent Ta(1), one Ga(1), and one Bi(1) atom to form distorted InTa3GaBi trigonal bipyramids that share corners with six equivalent In(1)Ta3GaBi trigonal bipyramids and corners with three equivalent Ga(1)InBi3 trigonal pyramids. The In(1)-Ga(1) bond length is 2.10 Å. The In(1)-Bi(1) bond length is 2.10 Å. Ga(1) is bonded to one In(1) and three equivalent Bi(1) atoms to form GaInBi3 trigonal pyramids that share corners with three equivalent In(1)Ta3GaBi trigonal bipyramids and corners with six equivalent Ga(1)InBi3 trigonal pyramids. All Ga(1)-Bi(1) bond lengths are 3.00 Å. Bi(1) is bonded in a distorted linear geometry to one Ta(1), one In(1), and three equivalent Ga(1) atoms.