data_HfGaRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaRu4
_chemical_formula_sum   'Hf1 Ga1 Ru4'
_cell_volume   95.98
_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  0.82  0.82  0.82  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.72  0.72  0.55  1.0
  Ru  Ru3  1  0.72  0.55  0.72  1.0
  Ru  Ru4  1  0.55  0.72  0.72  1.0
  Ru  Ru5  1  0.55  0.55  0.55  1.0

data_HfGaRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfGaRu4
_chemical_formula_sum   'Hf3 Ga3 Ru12'
_cell_volume   287.94
_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  0.18  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  9  0.11  0.06  0.34  1.0
  Ru  Ru3  3  0.0  0.0  0.45  1.0

Hf Ga Ru Ru Ru Ru
Hf Ga Ru Ru Ru Ru 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + + 1 2 - - o 1 3 - o - 1 4 o - - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
HfRu4Ga crystallizes in the trigonal R3m space group. Hf(1) is bonded in a 7-coordinate geometry to three equivalent Ru(1), three equivalent Ru(2), and one Ga(1) atom. All Hf(1)-Ru(1) bond lengths are 2.01 Å. All Hf(1)-Ru(2) bond lengths are 3.08 Å. The Hf(1)-Ga(1) bond length is 2.30 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Hf(1) and three equivalent Ru(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.53 Å. In the second Ru site, Ru(1) is bonded in a 5-coordinate geometry to one Hf(1), one Ru(2), two equivalent Ru(1), and one Ga(1) atom. Both Ru(1)-Ru(1) bond lengths are 0.89 Å. The Ru(1)-Ga(1) bond length is 2.46 Å. Ga(1) is bonded in a trigonal pyramidal geometry to one Hf(1) and three equivalent Ru(1) atoms.