data_Ti4GaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4GaPd
_chemical_formula_sum   'Ti4 Ga1 Pd1'
_cell_volume   97.68
_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  0.74  0.74  0.57  1.0
  Ti  Ti3  1  0.74  0.57  0.74  1.0
  Ti  Ti4  1  0.57  0.74  0.74  1.0
  Ti  Ti5  1  0.57  0.57  0.57  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.83  0.83  0.83  1.0

data_Ti4GaPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti4GaPd
_chemical_formula_sum   'Ti12 Ga3 Pd3'
_cell_volume   293.05
_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  9  0.11  0.05  0.32  1.0
  Ti  Ti1  3  0.0  0.0  0.43  1.0
  Ga  Ga2  3  0.0  0.0  0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.17  1.0

Ti Ti Ti Ti Ga Pd
Ti4PdGa crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one Ti(2), two equivalent Ti(1), one Pd(1), and one Ga(1) atom. The Ti(1)-Ti(2) bond length is 1.46 Å. Both Ti(1)-Ti(1) bond lengths are 0.84 Å. The Ti(1)-Pd(1) bond length is 1.90 Å. The Ti(1)-Ga(1) bond length is 2.51 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Pd(1) atoms. All Ti(2)-Pd(1) bond lengths are 3.15 Å. Pd(1) is bonded in a 7-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), and one Ga(1) atom. The Pd(1)-Ga(1) bond length is 2.18 Å. Ga(1) is bonded in a trigonal pyramidal geometry to three equivalent Ti(1) and one Pd(1) atom.