data_Al12Ga17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al12Ga17
_chemical_formula_sum   'Al12 Ga17'
_cell_volume   550.21
_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  0.94  0.92  0.06  1.0
  Al  Al1  1  0.06  0.92  0.94  1.0
  Al  Al2  1  0.22  0.24  0.22  1.0
  Al  Al3  1  0.94  0.4  0.94  1.0
  Al  Al4  1  0.92  0.94  0.06  1.0
  Al  Al5  1  0.92  0.06  0.94  1.0
  Al  Al6  1  0.4  0.94  0.94  1.0
  Al  Al7  1  0.24  0.22  0.22  1.0
  Al  Al8  1  0.94  0.94  0.4  1.0
  Al  Al9  1  0.22  0.22  0.24  1.0
  Al  Al10  1  0.94  0.06  0.92  1.0
  Al  Al11  1  0.06  0.94  0.92  1.0
  Ga  Ga12  1  0.54  0.58  0.46  1.0
  Ga  Ga13  1  0.46  0.58  0.54  1.0
  Ga  Ga14  1  0.46  0.74  0.46  1.0
  Ga  Ga15  1  0.7  0.58  0.7  1.0
  Ga  Ga16  1  0.58  0.54  0.46  1.0
  Ga  Ga17  1  0.58  0.46  0.54  1.0
  Ga  Ga18  1  0.58  0.7  0.7  1.0
  Ga  Ga19  1  0.74  0.46  0.46  1.0
  Ga  Ga20  1  0.7  0.7  0.58  1.0
  Ga  Ga21  1  0.46  0.46  0.74  1.0
  Ga  Ga22  1  0.54  0.46  0.58  1.0
  Ga  Ga23  1  0.46  0.54  0.58  1.0
  Ga  Ga24  1  0.35  0.35  0.65  1.0
  Ga  Ga25  1  0.65  0.35  0.35  1.0
  Ga  Ga26  1  0.81  0.81  0.81  1.0
  Ga  Ga27  1  0.35  0.65  0.35  1.0
  Ga  Ga28  1  0.0  0.0  0.0  1.0

data_Al12Ga17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.6
_cell_length_b   14.6
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al12Ga17
_chemical_formula_sum   'Al36 Ga51'
_cell_volume   1650.64
_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  0.09  0.03  0.97  1.0
  Al  Al1  9  0.01  0.01  0.23  1.0
  Al  Al2  9  0.18  0.36  0.76  1.0
  Ga  Ga3  18  0.01  0.07  0.53  1.0
  Ga  Ga4  9  0.04  0.08  0.66  1.0
  Ga  Ga5  9  0.19  0.09  0.55  1.0
  Ga  Ga6  9  0.19  0.1  0.45  1.0
  Ga  Ga7  3  0.0  0.0  0.0  1.0
  Ga  Ga8  3  0.0  0.0  0.81  1.0

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