data_AlIn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIn4
_chemical_formula_sum   'Al4 In16'
_cell_volume   551.37
_cell_formula_units_Z   4
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  0.51  0.51  0.51  1.0
  Al  Al1  1  0.66  0.66  0.34  1.0
  Al  Al2  1  0.66  0.34  0.66  1.0
  Al  Al3  1  0.34  0.66  0.66  1.0
  In  In4  1  0.9  0.9  0.9  1.0
  In  In5  1  0.26  0.26  0.74  1.0
  In  In6  1  0.26  0.74  0.26  1.0
  In  In7  1  0.74  0.26  0.26  1.0
  In  In8  1  0.32  0.0  0.0  1.0
  In  In9  1  0.02  0.0  0.0  1.0
  In  In10  1  0.0  0.32  0.0  1.0
  In  In11  1  0.0  0.02  0.0  1.0
  In  In12  1  0.0  0.0  0.32  1.0
  In  In13  1  0.0  0.0  0.02  1.0
  In  In14  1  0.58  0.17  0.0  1.0
  In  In15  1  0.58  0.0  0.17  1.0
  In  In16  1  0.0  0.58  0.17  1.0
  In  In17  1  0.17  0.58  0.0  1.0
  In  In18  1  0.17  0.0  0.58  1.0
  In  In19  1  0.0  0.17  0.58  1.0

data_AlIn4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.61
_cell_length_b   14.61
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AlIn4
_chemical_formula_sum   'Al12 In48'
_cell_volume   1654.11
_cell_formula_units_Z   12
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  9  0.11  0.21  0.55  1.0
  Al  Al1  3  0.0  0.0  0.51  1.0
  In  In2  18  0.0  0.42  0.58  1.0
  In  In3  9  0.01  0.01  0.01  1.0
  In  In4  9  0.17  0.35  0.09  1.0
  In  In5  9  0.21  0.11  0.11  1.0
  In  In6  3  0.0  0.0  0.9  1.0

Al Al Al Al In In In In In In In In In In In In In In In In