data_GaCuRu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCuRu4
_chemical_formula_sum   'Ga1 Cu1 Ru4'
_cell_volume   92.35
_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
  Ga  Ga1  1  0.79  0.79  0.79  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.69  0.69  0.48  1.0
  Ru  Ru3  1  0.69  0.48  0.69  1.0
  Ru  Ru4  1  0.48  0.69  0.69  1.0
  Ru  Ru5  1  0.48  0.48  0.48  1.0

data_GaCuRu4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaCuRu4
_chemical_formula_sum   'Ga3 Cu3 Ru12'
_cell_volume   277.04
_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
  Ga  Ga0  3  0.0  0.0  0.21  1.0
  Cu  Cu1  3  0.0  0.0  0.0  1.0
  Ru  Ru2  9  0.14  0.07  0.38  1.0
  Ru  Ru3  3  0.0  0.0  0.52  1.0

Ga Cu Ru Ru Ru Ru
Ga Cu 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 
Ru4CuGa crystallizes in the trigonal R3m space group. There are two inequivalent Ru sites. In the first Ru site, Ru(2) is bonded in a 6-coordinate geometry to three equivalent Ru(1) and three equivalent Ga(1) atoms. All Ru(2)-Ru(1) bond lengths are 1.80 Å. All Ru(2)-Ga(1) bond lengths are 2.95 Å. In the second Ru site, Ru(1) is bonded in a 6-coordinate geometry to one Ru(2), two equivalent Ru(1), one Cu(1), and two equivalent Ga(1) atoms. Both Ru(1)-Ru(1) bond lengths are 1.04 Å. The Ru(1)-Cu(1) bond length is 2.39 Å. There is one shorter (2.22 Å) and one longer (3.07 Å) Ru(1)-Ga(1) bond length. Cu(1) is bonded in a 4-coordinate geometry to three equivalent Ru(1) and one Ga(1) atom. The Cu(1)-Ga(1) bond length is 2.56 Å. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Ru(2), six equivalent Ru(1), and one Cu(1) atom.