data_HfGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   14.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa3
_chemical_formula_sum   'Hf6 Ga18'
_cell_volume   414.77
_cell_formula_units_Z   6
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  Hf18  1  0.0  0.0  0.67  1.0
  Hf  Hf19  1  0.0  0.0  0.56  1.0
  Hf  Hf20  1  0.0  0.35  0.01  1.0
  Hf  Hf21  1  0.0  0.35  0.11  1.0
  Hf  Hf22  1  0.9  0.67  0.13  1.0
  Hf  Hf23  1  0.9  0.67  0.22  1.0
  Ga  Ga0  1  0.42  0.53  0.67  1.0
  Ga  Ga1  1  0.0  0.99  0.67  1.0
  Ga  Ga2  1  0.58  0.53  0.67  1.0
  Ga  Ga3  1  0.48  0.49  0.56  1.0
  Ga  Ga4  1  0.9  0.03  0.56  1.0
  Ga  Ga5  1  0.32  0.49  0.56  1.0
  Ga  Ga6  1  0.55  0.19  0.03  1.0
  Ga  Ga7  1  0.0  0.67  0.03  1.0
  Ga  Ga8  1  0.45  0.19  0.03  1.0
  Ga  Ga9  1  0.55  0.19  0.32  1.0
  Ga  Ga10  1  0.0  0.67  0.32  1.0
  Ga  Ga11  1  0.45  0.19  0.32  1.0
  Ga  Ga12  1  0.35  0.84  0.2  1.0
  Ga  Ga13  1  0.9  0.35  0.2  1.0
  Ga  Ga14  1  0.45  0.84  0.2  1.0
  Ga  Ga15  1  0.35  0.84  0.91  1.0
  Ga  Ga16  1  0.9  0.35  0.91  1.0
  Ga  Ga17  1  0.45  0.84  0.91  1.0

data_HfGa3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   14.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa3
_chemical_formula_sum   'Hf6 Ga18'
_cell_volume   414.77
_cell_formula_units_Z   6
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  Hf0  1  0.0  0.0  0.56  1.0
  Hf  Hf1  1  0.0  0.0  0.67  1.0
  Hf  Hf2  1  0.0  0.35  0.01  1.0
  Hf  Hf3  1  0.0  0.35  0.11  1.0
  Hf  Hf4  1  0.9  0.67  0.13  1.0
  Hf  Hf5  1  0.9  0.67  0.22  1.0
  Ga  Ga6  1  0.0  0.67  0.03  1.0
  Ga  Ga7  1  0.0  0.67  0.32  1.0
  Ga  Ga8  1  0.0  0.99  0.67  1.0
  Ga  Ga9  1  0.32  0.49  0.56  1.0
  Ga  Ga10  1  0.35  0.84  0.2  1.0
  Ga  Ga11  1  0.35  0.84  0.91  1.0
  Ga  Ga12  1  0.42  0.53  0.67  1.0
  Ga  Ga13  1  0.45  0.84  0.2  1.0
  Ga  Ga14  1  0.45  0.84  0.91  1.0
  Ga  Ga15  1  0.45  0.19  0.03  1.0
  Ga  Ga16  1  0.45  0.19  0.32  1.0
  Ga  Ga17  1  0.48  0.49  0.56  1.0
  Ga  Ga18  1  0.55  0.19  0.03  1.0
  Ga  Ga19  1  0.55  0.19  0.32  1.0
  Ga  Ga20  1  0.58  0.53  0.67  1.0
  Ga  Ga21  1  0.9  0.03  0.56  1.0
  Ga  Ga22  1  0.9  0.35  0.2  1.0
  Ga  Ga23  1  0.9  0.35  0.91  1.0

Hf Hf Hf Hf Hf Hf Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga
Hf Hf Hf Hf Hf Hf Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga 0 7 o - o 1 10 - o o 2 22 - o - 2 3 o o o 3 19 - o o 4 13 + o o 4 5 o o o 5 16 + o o 6 8 o o o 9 11 o o o 12 14 o o o 15 17 o o o 18 20 o o o 21 23 o o o 
HfGa3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six digallane molecules, two gallium;hafnium molecules, and one HfGa cluster. In the HfGa cluster, there are two inequivalent Hf sites. In the first Hf site, Hf(3,6) is bonded in a 3-coordinate geometry to one Hf(4,5); one Ga(11,17); and one Ga(8,14) atom. The Hf(3,6)-Hf(4,5) bond length is 1.37 Å. The Hf(3,6)-Ga(11,17) bond length is 1.49 Å. The Hf(3,6)-Ga(8,14) bond length is 1.89 Å. In the second Hf site, Hf(4,5) is bonded in a 1-coordinate geometry to one Hf(3,6) and one Ga(8,14) atom. The Hf(4,5)-Ga(8,14) bond length is 1.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(11,17) is bonded in a single-bond geometry to one Hf(3,6) atom. In the second Ga site, Ga(8,14) is bonded in a distorted water-like geometry to one Hf(3,6) and one Hf(4,5) atom.