data_HfNbGaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbGaPd
_chemical_formula_sum   'Hf1 Nb1 Ga1 Pd1'
_cell_volume   70.87
_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
  Hf  Hf1  1  0.93  0.93  0.93  1.0
  Nb  Nb2  1  0.64  0.64  0.64  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.28  0.28  0.28  1.0

data_HfNbGaPd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfNbGaPd
_chemical_formula_sum   'Hf3 Nb3 Ga3 Pd3'
_cell_volume   212.62
_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
  Hf  Hf0  3  0.0  0.0  0.07  1.0
  Nb  Nb1  3  0.0  0.0  0.36  1.0
  Ga  Ga2  3  0.0  0.0  -0.0  1.0
  Pd  Pd3  3  0.0  0.0  0.72  1.0

Hf Nb Ga Pd
Hf Nb Ga Pd 0 2 + + + 0 1 + o o 0 1 o + o 0 1 o o + 0 3 + + o 0 3 + o + 0 3 o + + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o 
HfNbPdGa crystallizes in the trigonal R3m space group. Hf(1) is bonded in a single-bond geometry to four equivalent Nb(1), three equivalent Pd(1), and one Ga(1) atom. There are three shorter (2.74 Å) and one longer (3.24 Å) Hf(1)-Nb(1) bond length. All Hf(1)-Pd(1) bond lengths are 2.70 Å. The Hf(1)-Ga(1) bond length is 0.83 Å. Nb(1) is bonded in a 10-coordinate geometry to four equivalent Hf(1), three equivalent Pd(1), and three equivalent Ga(1) atoms. All Nb(1)-Pd(1) bond lengths are 2.70 Å. All Nb(1)-Ga(1) bond lengths are 2.70 Å. Pd(1) is bonded in a 10-coordinate geometry to three equivalent Hf(1), three equivalent Nb(1), and four equivalent Ga(1) atoms. There are three shorter (2.74 Å) and one longer (3.24 Å) Pd(1)-Ga(1) bond length. Ga(1) is bonded in a single-bond geometry to one Hf(1), three equivalent Nb(1), and four equivalent Pd(1) atoms.