data_Al17Ru12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   8.21
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al17Ru12
_chemical_formula_sum   'Al17 Ru12'
_cell_volume   425.48
_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
  Al  Al0  1  0.33  0.16  0.33  1.0
  Al  Al1  1  0.41  0.42  0.41  1.0
  Al  Al2  1  0.33  0.32  0.67  1.0
  Al  Al3  1  0.67  0.32  0.33  1.0
  Al  Al4  1  0.33  0.67  0.32  1.0
  Al  Al5  1  0.67  0.33  0.32  1.0
  Al  Al6  1  0.41  0.41  0.42  1.0
  Al  Al7  1  0.33  0.33  0.16  1.0
  Al  Al8  1  0.32  0.67  0.33  1.0
  Al  Al9  1  0.32  0.33  0.67  1.0
  Al  Al10  1  0.16  0.33  0.33  1.0
  Al  Al11  1  0.42  0.41  0.41  1.0
  Al  Al12  1  0.67  0.33  0.67  1.0
  Al  Al13  1  0.07  0.07  0.07  1.0
  Al  Al14  1  0.67  0.67  0.33  1.0
  Al  Al15  1  0.33  0.67  0.67  1.0
  Al  Al16  1  0.0  0.0  0.0  1.0
  Ru  Ru17  1  0.86  1.0  0.86  1.0
  Ru  Ru18  1  0.88  0.74  0.88  1.0
  Ru  Ru19  1  0.12  0.74  0.88  1.0
  Ru  Ru20  1  0.88  0.74  0.12  1.0
  Ru  Ru21  1  0.12  0.88  0.74  1.0
  Ru  Ru22  1  0.88  0.12  0.74  1.0
  Ru  Ru23  1  0.88  0.88  0.74  1.0
  Ru  Ru24  1  0.86  0.86  1.0  1.0
  Ru  Ru25  1  0.74  0.88  0.12  1.0
  Ru  Ru26  1  0.74  0.12  0.88  1.0
  Ru  Ru27  1  1.0  0.86  0.86  1.0
  Ru  Ru28  1  0.74  0.88  0.88  1.0

data_Al17Ru12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   13.4
_cell_length_b   13.4
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al17Ru12
_chemical_formula_sum   'Al51 Ru36'
_cell_volume   1276.44
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Al  Al0  18  0.21  0.44  0.11  1.0
  Al  Al1  9  0.01  0.0  0.41  1.0
  Al  Al2  9  0.06  0.11  0.27  1.0
  Al  Al3  9  0.11  0.22  0.56  1.0
  Al  Al4  3  0.0  0.0  0.0  1.0
  Al  Al5  3  0.0  0.0  0.07  1.0
  Ru  Ru6  18  0.16  0.46  0.58  1.0
  Ru  Ru7  9  0.05  0.1  0.83  1.0
  Ru  Ru8  9  0.09  0.05  0.91  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru
Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru Ru 0 11 o o o 0 6 o o o 0 1 o o o 0 12 o o o 1 11 o o o 1 6 o o o 1 7 o o o 1 10 o o o 1 12 o o o 1 14 o o o 1 15 o o o 2 9 o o o 2 12 o o o 2 15 o o o 3 5 o o o 3 12 o o o 3 14 o o o 4 8 o o o 4 14 o o o 4 15 o o o 5 12 o o o 5 14 o o o 6 11 o o o 6 7 o o o 6 10 o o o 6 12 o o o 6 14 o o o 6 15 o o o 7 11 o o o 7 14 o o o 8 14 o o o 8 15 o o o 9 12 o o o 9 15 o o o 10 11 o o o 10 15 o o o 11 12 o o o 11 14 o o o 11 15 o o o 12 26 o o o 12 22 o o o 12 18 o o o 13 16 o o o 14 25 o o o 14 20 o o o 14 23 o o o 15 21 o o o 15 19 o o o 15 28 o o o 16 17 - - - 16 24 - - - 16 27 - - - 17 28 o o o 17 23 o o o 17 22 o + o 17 26 o + o 18 24 o o o 18 27 o o o 18 19 + o o 18 20 o o + 19 21 o o o 19 27 - o o 20 24 o o - 20 25 o o o 21 27 - o o 21 23 - o o 22 26 o o o 22 23 o - o 23 27 o o o 24 28 o o o 24 25 o o + 25 28 o o - 26 28 o - o 