data_AlGa7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa7
_chemical_formula_sum   'Al1 Ga7'
_cell_volume   175.77
_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  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.22  0.45  0.22  1.0
  Ga  Ga2  1  0.45  0.22  0.22  1.0
  Ga  Ga3  1  0.22  0.22  0.0  1.0
  Ga  Ga4  1  0.22  0.0  0.22  1.0
  Ga  Ga5  1  0.0  0.22  0.22  1.0
  Ga  Ga6  1  0.22  0.22  0.45  1.0
  Ga  Ga7  1  0.45  0.45  0.45  1.0

data_AlGa7
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   15.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlGa7
_chemical_formula_sum   'Al3 Ga21'
_cell_volume   527.31
_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
  Al  Al0  3  0.0  0.0  0.0  1.0
  Ga  Ga1  9  0.07  0.15  0.7  1.0
  Ga  Ga2  9  0.15  0.07  0.85  1.0
  Ga  Ga3  3  0.0  0.0  0.55  1.0

Al Ga Ga Ga Ga Ga Ga Ga
Al Ga Ga Ga Ga Ga Ga Ga 0 2 - o o 0 1 o - o 0 6 o o - 0 5 o o o 0 4 o o o 0 3 o o o 1 6 o o o 1 2 o o o 1 7 o o o 2 6 o o o 2 7 o o o 3 4 o o o 3 5 o o o 3 7 o o - 4 5 o o o 4 7 o - o 5 7 - o o 6 7 o o o 
Ga7Al crystallizes in the trigonal R3m space group. There are three inequivalent Ga sites. In the first Ga site, Ga(3) is bonded in a 6-coordinate geometry to three equivalent Ga(1) and three equivalent Ga(2) atoms. All Ga(3)-Ga(1) bond lengths are 2.43 Å. All Ga(3)-Ga(2) bond lengths are 2.87 Å. In the second Ga site, Ga(1) is bonded in a 3-coordinate geometry to one Ga(3), two equivalent Ga(1), two equivalent Ga(2), and one Al(1) atom. Both Ga(1)-Ga(1) bond lengths are 1.40 Å. Both Ga(1)-Ga(2) bond lengths are 2.43 Å. The Ga(1)-Al(1) bond length is 2.87 Å. In the third Ga site, Ga(2) is bonded in a 6-coordinate geometry to one Ga(3), two equivalent Ga(1), two equivalent Ga(2), and one Al(1) atom. Both Ga(2)-Ga(2) bond lengths are 1.40 Å. The Ga(2)-Al(1) bond length is 2.43 Å. Al(1) is bonded in a 6-coordinate geometry to three equivalent Ga(1) and three equivalent Ga(2) atoms.