data_BaGaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaTc
_chemical_formula_sum   'Ba1 Ga1 Tc1'
_cell_volume   83.63
_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  0.21  0.21  0.21  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.74  0.74  0.74  1.0

data_BaGaTc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaGaTc
_chemical_formula_sum   'Ba3 Ga3 Tc3'
_cell_volume   250.9
_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  0.79  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Tc  Tc2  3  0.0  0.0  0.26  1.0

Ba Ga Tc
Ba Ga Tc 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 - - o 0 2 - o - 0 2 o - - 1 2 - - - 1 2 - - o 1 2 - o - 1 2 o - - 
BaTcGa is half-Heusler structured and crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 1-coordinate geometry to six equivalent Tc(1) and one Ga(1) atom. There are three shorter (3.28 Å) and three longer (3.68 Å) Ba(1)-Tc(1) bond lengths. The Ba(1)-Ga(1) bond length is 2.48 Å. Tc(1) is bonded in a 10-coordinate geometry to six equivalent Ba(1) and four equivalent Ga(1) atoms. There are three shorter (2.95 Å) and one longer (3.18 Å) Tc(1)-Ga(1) bond length. Ga(1) is bonded in a 1-coordinate geometry to one Ba(1) and four equivalent Tc(1) atoms.