data_TiBeGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   3.93
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeGa
_chemical_formula_sum   'Ti1 Be1 Ga1'
_cell_volume   42.81
_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
  Ti  Ti2  1  0.16  0.16  0.16  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.39  0.39  0.39  1.0

data_TiBeGa
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiBeGa
_chemical_formula_sum   'Ti3 Be3 Ga3'
_cell_volume   128.42
_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
  Ti  Ti0  3  0.0  0.0  0.84  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Ga  Ga2  3  0.0  0.0  0.61  1.0

Ti Be Ga
Ti Be Ga 0 1 o o o 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 1 2 o o - 1 2 o - o 1 2 - o o 
BeTiGa is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Ga(1) atoms. The Be(1)-Ti(1) bond length is 1.58 Å. All Be(1)-Ga(1) bond lengths are 2.33 Å. Ti(1) is bonded in a 2-coordinate geometry to one Be(1) and four equivalent Ga(1) atoms. There is one shorter (2.15 Å) and three longer (2.50 Å) Ti(1)-Ga(1) bond lengths. Ga(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Ti(1) atoms.