data_HfGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   17.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2
_chemical_formula_sum   'Hf8 Ga16'
_cell_volume   407.75
_cell_formula_units_Z   8
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  Hf16  1  0.0  0.0  0.58  1.0
  Hf  Hf17  1  0.0  0.0  0.78  1.0
  Hf  Hf18  1  0.0  0.0  0.26  1.0
  Hf  Hf19  1  0.0  0.0  0.1  1.0
  Hf  Hf20  1  0.6  0.5  0.62  1.0
  Hf  Hf21  1  0.0  0.01  0.73  1.0
  Hf  Hf22  1  0.0  0.01  0.94  1.0
  Hf  Hf23  1  0.6  0.5  0.41  1.0
  Ga  Ga0  1  0.6  0.5  0.19  1.0
  Ga  Ga1  1  0.0  0.01  0.16  1.0
  Ga  Ga2  1  0.0  0.01  0.87  1.0
  Ga  Ga3  1  0.6  0.5  0.49  1.0
  Ga  Ga4  1  0.7  0.26  0.0  1.0
  Ga  Ga5  1  0.3  0.26  0.0  1.0
  Ga  Ga6  1  0.6  0.0  0.0  1.0
  Ga  Ga7  1  0.7  0.26  0.68  1.0
  Ga  Ga8  1  0.3  0.26  0.68  1.0
  Ga  Ga9  1  0.6  0.0  0.68  1.0
  Ga  Ga10  1  0.26  0.73  0.34  1.0
  Ga  Ga11  1  0.95  0.73  0.34  1.0
  Ga  Ga12  1  0.6  0.06  0.34  1.0
  Ga  Ga13  1  0.35  0.78  0.02  1.0
  Ga  Ga14  1  0.65  0.78  0.02  1.0
  Ga  Ga15  1  0.0  0.45  0.02  1.0

data_HfGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   17.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2
_chemical_formula_sum   'Hf8 Ga16'
_cell_volume   407.75
_cell_formula_units_Z   8
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  0.1  1.0
  Hf  Hf1  1  0.0  0.0  0.26  1.0
  Hf  Hf2  1  0.0  0.0  0.58  1.0
  Hf  Hf3  1  0.0  0.0  0.78  1.0
  Hf  Hf4  1  0.0  0.01  0.73  1.0
  Hf  Hf5  1  0.0  0.01  0.94  1.0
  Hf  Hf6  1  0.6  0.5  0.41  1.0
  Hf  Hf7  1  0.6  0.5  0.62  1.0
  Ga  Ga8  1  0.0  0.01  0.16  1.0
  Ga  Ga9  1  0.0  0.01  0.87  1.0
  Ga  Ga10  1  0.0  0.45  0.02  1.0
  Ga  Ga11  1  0.26  0.73  0.34  1.0
  Ga  Ga12  1  0.3  0.26  -0.0  1.0
  Ga  Ga13  1  0.3  0.26  0.68  1.0
  Ga  Ga14  1  0.35  0.78  0.02  1.0
  Ga  Ga15  1  0.6  0.0  -0.0  1.0
  Ga  Ga16  1  0.6  0.0  0.68  1.0
  Ga  Ga17  1  0.6  0.06  0.34  1.0
  Ga  Ga18  1  0.6  0.5  0.19  1.0
  Ga  Ga19  1  0.6  0.5  0.49  1.0
  Ga  Ga20  1  0.65  0.78  0.02  1.0
  Ga  Ga21  1  0.7  0.26  -0.0  1.0
  Ga  Ga22  1  0.7  0.26  0.68  1.0
  Ga  Ga23  1  0.95  0.73  0.34  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga Ga
HfGa2 crystallizes in the triclinic P1 space group. There are eight inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 1-coordinate geometry to one Ga(10) and one Ga(9) atom. The Hf(1)-Ga(10) bond length is 2.68 Å. The Hf(1)-Ga(9) bond length is 2.26 Å. In the second Hf site, Hf(2) is bonded in a linear geometry to one Hf(6) and one Ga(3) atom. The Hf(2)-Hf(6) bond length is 0.75 Å. The Hf(2)-Ga(3) bond length is 1.62 Å. In the third Hf site, Hf(3) is bonded in a 2-coordinate geometry to one Ga(12), one Ga(13), one Ga(2), and two equivalent Ga(1) atoms. The Hf(3)-Ga(12) bond length is 1.92 Å. The Hf(3)-Ga(13) bond length is 2.63 Å. The Hf(3)-Ga(2) bond length is 1.62 Å. There is one shorter (2.63 Å) and one longer (3.14 Å) Hf(3)-Ga(1) bond length. In the fourth Hf site, Hf(4) is bonded in a 1-coordinate geometry to one Ga(14), one Ga(15), one Ga(2), and two equivalent Ga(1) atoms. The Hf(4)-Ga(14) bond length is 2.92 Å. The Hf(4)-Ga(15) bond length is 2.11 Å. The Hf(4)-Ga(2) bond length is 1.15 Å. There is one shorter (2.87 Å) and one longer (3.34 Å) Hf(4)-Ga(1) bond length. In the fifth Hf site, Hf(5) is bonded in a 3-coordinate geometry to one Ga(10), one Ga(4), one Ga(8), and one Ga(9) atom. The Hf(5)-Ga(10) bond length is 2.76 Å. The Hf(5)-Ga(4) bond length is 2.37 Å. The Hf(5)-Ga(8) bond length is 1.87 Å. The Hf(5)-Ga(9) bond length is 1.75 Å. In the sixth Hf site, Hf(6) is bonded in a 3-coordinate geometry to one Hf(2), one Ga(10), and one Ga(9) atom. The Hf(6)-Ga(10) bond length is 2.26 Å. The Hf(6)-Ga(9) bond length is 1.75 Å. In the seventh Hf site, Hf(7) is bonded in a 2-coordinate geometry to one Ga(14), one Ga(15), one Ga(3), one Ga(6), and one Ga(7) atom. The Hf(7)-Ga(14) bond length is 2.88 Å. The Hf(7)-Ga(15) bond length is 2.03 Å. The Hf(7)-Ga(3) bond length is 1.28 Å. The Hf(7)-Ga(6) bond length is 1.75 Å. The Hf(7)-Ga(7) bond length is 2.26 Å. In the eighth Hf site, Hf(8) is bonded in a 2-coordinate geometry to one Ga(11), one Ga(12), one Ga(13), and one Ga(4) atom. The Hf(8)-Ga(11) bond length is 2.88 Å. The Hf(8)-Ga(12) bond length is 2.03 Å. The Hf(8)-Ga(13) bond length is 2.65 Å. The Hf(8)-Ga(4) bond length is 1.28 Å. There are sixteen inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 7-coordinate geometry to two equivalent Hf(3), two equivalent Hf(4), one Ga(12), and two equivalent Ga(2) atoms. The Ga(1)-Ga(12) bond length is 3.00 Å. There is one shorter (2.44 Å) and one longer (2.94 Å) Ga(1)-Ga(2) bond length. In the second Ga site, Ga(2) is bonded in a linear geometry to one Hf(3), one Hf(4), and two equivalent Ga(1) atoms. In the third Ga site, Ga(3) is bonded in a linear geometry to one Hf(2) and one Hf(7) atom. In the fourth Ga site, Ga(4) is bonded in a 1-coordinate geometry to one Hf(5) and one Hf(8) atom. In the fifth Ga site, Ga(5) is bonded in a 3-coordinate geometry to one Ga(16), one Ga(6), and one Ga(7) atom. The Ga(5)-Ga(16) bond length is 1.42 Å. The Ga(5)-Ga(6) bond length is 2.06 Å. The Ga(5)-Ga(7) bond length is 1.16 Å. In the sixth Ga site, Ga(6) is bonded in a 1-coordinate geometry to one Hf(7) and one Ga(5) atom. In the seventh Ga site, Ga(7) is bonded in a 4-coordinate geometry to one Hf(7), one Ga(14), one Ga(15), and one Ga(5) atom. The Ga(7)-Ga(14) bond length is 1.29 Å. The Ga(7)-Ga(15) bond length is 1.31 Å. In the eighth Ga site, Ga(8) is bonded in a 2-coordinate geometry to one Hf(5) and one Ga(10) atom. The Ga(8)-Ga(10) bond length is 1.16 Å. In the ninth Ga site, Ga(9) is bonded in a 3-coordinate geometry to one Hf(1), one Hf(5), and one Hf(6) atom. In the tenth Ga site, Ga(10) is bonded in a 4-coordinate geometry to one Hf(1), one Hf(5), one Hf(6), and one Ga(8) atom. In the eleventh Ga site, Ga(11) is bonded in a 3-coordinate geometry to one Hf(8), one Ga(12), and one Ga(13) atom. The Ga(11)-Ga(12) bond length is 1.61 Å. The Ga(11)-Ga(13) bond length is 1.76 Å. In the twelfth Ga site, Ga(12) is bonded in a 3-coordinate geometry to one Hf(3), one Hf(8), one Ga(1), and one Ga(11) atom. In the thirteenth Ga site, Ga(13) is bonded in a distorted trigonal planar geometry to one Hf(3), one Hf(8), and one Ga(11) atom. In the fourteenth Ga site, Ga(14) is bonded in a 5-coordinate geometry to one Hf(4), one Hf(7), one Ga(15), one Ga(16), and one Ga(7) atom. The Ga(14)-Ga(15) bond length is 1.61 Å. The Ga(14)-Ga(16) bond length is 1.76 Å. In the fifteenth Ga site, Ga(15) is bonded in a 3-coordinate geometry to one Hf(4), one Hf(7), one Ga(14), and one Ga(7) atom. In the sixteenth Ga site, Ga(16) is bonded in a 2-coordinate geometry to one Ga(14) and one Ga(5) atom.