data_HfGa4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa4Cu
_chemical_formula_sum   'Hf1 Ga4 Cu1'
_cell_volume   101.31
_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  Hf5  1  0.55  0.55  0.55  1.0
  Ga  Ga1  1  0.63  0.63  0.77  1.0
  Ga  Ga2  1  0.63  0.77  0.63  1.0
  Ga  Ga3  1  0.77  0.63  0.63  1.0
  Ga  Ga4  1  0.77  0.77  0.77  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_HfGa4Cu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfGa4Cu
_chemical_formula_sum   'Hf3 Ga12 Cu3'
_cell_volume   303.92
_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  0.45  1.0
  Ga  Ga1  9  0.05  0.1  0.32  1.0
  Ga  Ga2  3  0.0  0.0  0.23  1.0
  Cu  Cu3  3  0.0  0.0  0.0  1.0

Hf Ga Ga Ga Ga Cu
HfCuGa4 crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 6-coordinate geometry to three equivalent Ga(1) and three equivalent Ga(2) atoms. All Hf(1)-Ga(1) bond lengths are 1.67 Å. All Hf(1)-Ga(2) bond lengths are 3.33 Å. Cu(1) is bonded in a 7-coordinate geometry to one Ga(2) and six equivalent Ga(1) atoms. The Cu(1)-Ga(2) bond length is 2.90 Å. All Cu(1)-Ga(1) bond lengths are 2.83 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 2-coordinate geometry to one Hf(1), two equivalent Cu(1), one Ga(2), and two equivalent Ga(1) atoms. The Ga(1)-Ga(2) bond length is 1.34 Å. Both Ga(1)-Ga(1) bond lengths are 0.77 Å. In the second Ga site, Ga(2) is bonded in a 7-coordinate geometry to three equivalent Hf(1), one Cu(1), and three equivalent Ga(1) atoms.