data_Hf6Ga6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   7.29
_cell_length_c   7.29
_cell_angle_alpha   131.1
_cell_angle_beta   103.98
_cell_angle_gamma   95.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Ga6Fe
_chemical_formula_sum   'Hf6 Ga6 Fe1'
_cell_volume   265.16
_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  Hf7  1  0.0  0.84  0.89  1.0
  Hf  Hf8  1  0.02  0.65  0.0  1.0
  Hf  Hf9  1  0.51  0.25  0.44  1.0
  Hf  Hf10  1  0.51  0.25  0.56  1.0
  Hf  Hf11  1  0.51  0.75  0.44  1.0
  Hf  Hf12  1  0.49  0.25  0.44  1.0
  Ga  Ga1  1  0.0  0.53  0.0  1.0
  Ga  Ga2  1  0.0  0.45  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.59  1.0
  Ga  Ga4  1  0.0  0.0  0.19  1.0
  Ga  Ga5  1  0.0  0.49  0.58  1.0
  Ga  Ga6  1  0.02  0.0  0.31  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Hf6Ga6Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.04
_cell_length_b   7.29
_cell_length_c   7.29
_cell_angle_alpha   76.02
_cell_angle_beta   65.55
_cell_angle_gamma   65.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6Ga6Fe
_chemical_formula_sum   'Hf6 Ga6 Fe1'
_cell_volume   265.16
_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  Hf0  1  0.25  0.49  0.2  1.0
  Hf  Hf1  1  0.25  0.51  0.2  1.0
  Hf  Hf2  1  0.25  0.49  0.31  1.0
  Hf  Hf3  1  0.65  0.98  0.35  1.0
  Hf  Hf4  1  0.75  0.49  0.69  1.0
  Hf  Hf5  1  0.84  0.0  0.05  1.0
  Ga  Ga6  1  0.0  0.0  0.19  1.0
  Ga  Ga7  1  0.0  0.0  0.59  1.0
  Ga  Ga8  1  0.0  0.98  0.31  1.0
  Ga  Ga9  1  0.45  0.0  0.55  1.0
  Ga  Ga10  1  0.49  0.0  0.09  1.0
  Ga  Ga11  1  0.53  0.0  0.47  1.0
  Fe  Fe12  1  0.0  0.0  0.0  1.0

Hf Hf Hf Hf Hf Hf Ga Ga Ga Ga Ga Ga Fe
Hf Hf Hf Hf Hf Hf Ga Ga Ga Ga Ga Ga Fe 0 12 o + + 0 4 - o o 0 10 o o o 1 6 o o o 1 4 o o o 1 10 o o - 2 5 o o o 2 3 o o o 2 4 o - o 2 4 o o o 3 5 o o o 3 4 o - o 4 7 o o o 4 7 + + + 4 6 o o o 4 5 o + o 4 5 o o o 4 8 + + o 4 12 + + + 6 7 o o o 8 11 o o o 9 11 o o o 
Hf6FeGa6 crystallizes in the triclinic P1 space group. There are six inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a distorted single-bond geometry to one Fe(1), one Ga(3), one Ga(4), and one Ga(5) atom. The Hf(1)-Fe(1) bond length is 0.86 Å. The Hf(1)-Ga(3) bond length is 3.03 Å. The Hf(1)-Ga(4) bond length is 1.65 Å. The Hf(1)-Ga(5) bond length is 2.02 Å. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one Ga(1) and one Ga(4) atom. The Hf(2)-Ga(1) bond length is 0.84 Å. The Hf(2)-Ga(4) bond length is 2.01 Å. In the third Hf site, Hf(3) is bonded in a single-bond geometry to one Hf(4) and one Hf(6) atom. The Hf(3)-Hf(4) bond length is 0.81 Å. The Hf(3)-Hf(6) bond length is 0.14 Å. In the fourth Hf site, Hf(4) is bonded in a 2-coordinate geometry to one Hf(3), one Hf(5), and one Hf(6) atom. The Hf(4)-Hf(5) bond length is 3.11 Å. The Hf(4)-Hf(6) bond length is 0.78 Å. In the fifth Hf site, Hf(5) is bonded in a 3-coordinate geometry to one Hf(4), one Ga(2), and one Ga(3) atom. The Hf(5)-Ga(2) bond length is 3.51 Å. The Hf(5)-Ga(3) bond length is 3.39 Å. In the sixth Hf site, Hf(6) is bonded in a distorted single-bond geometry to one Hf(3) and one Hf(4) atom. Fe(1) is bonded in a single-bond geometry to one Hf(1), one Ga(3), and one Ga(4) atom. The Fe(1)-Ga(3) bond length is 2.97 Å. The Fe(1)-Ga(4) bond length is 1.36 Å. There are six inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted linear geometry to one Hf(2) and one Ga(2) atom. The Ga(1)-Ga(2) bond length is 0.59 Å. In the second Ga site, Ga(2) is bonded in a single-bond geometry to one Hf(5), one Ga(1), and one Ga(3) atom. The Ga(2)-Ga(3) bond length is 2.61 Å. In the third Ga site, Ga(3) is bonded in a distorted trigonal bipyramidal geometry to one Hf(1), one Hf(5), one Fe(1), one Ga(2), and one Ga(6) atom. The Ga(3)-Ga(6) bond length is 2.11 Å. In the fourth Ga site, Ga(4) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(2), one Fe(1), and one Ga(6) atom. The Ga(4)-Ga(6) bond length is 0.88 Å. In the fifth Ga site, Ga(5) is bonded in a 1-coordinate geometry to one Hf(1) atom. In the sixth Ga site, Ga(6) is bonded in a 1-coordinate geometry to one Ga(3) and one Ga(4) atom.