data_Al4Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4Fe
_chemical_formula_sum   'Al16 Fe4'
_cell_volume   321.78
_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  0.67  0.67  0.67  1.0
  Al  Al1  1  0.65  0.65  0.35  1.0
  Al  Al2  1  0.65  0.35  0.65  1.0
  Al  Al3  1  0.35  0.65  0.65  1.0
  Al  Al4  1  0.88  0.0  0.0  1.0
  Al  Al5  1  0.75  0.0  0.0  1.0
  Al  Al6  1  0.0  0.88  0.0  1.0
  Al  Al7  1  0.0  0.75  0.0  1.0
  Al  Al8  1  0.0  0.0  0.88  1.0
  Al  Al9  1  0.0  0.0  0.75  1.0
  Al  Al10  1  0.16  0.32  0.0  1.0
  Al  Al11  1  0.16  0.0  0.32  1.0
  Al  Al12  1  0.0  0.16  0.32  1.0
  Al  Al13  1  0.32  0.16  0.0  1.0
  Al  Al14  1  0.32  0.0  0.16  1.0
  Al  Al15  1  0.0  0.32  0.16  1.0
  Fe  Fe16  1  0.17  0.17  0.17  1.0
  Fe  Fe17  1  0.15  0.15  0.85  1.0
  Fe  Fe18  1  0.15  0.85  0.15  1.0
  Fe  Fe19  1  0.85  0.15  0.15  1.0

data_Al4Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.21
_cell_length_b   12.21
_cell_length_c   7.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4Fe
_chemical_formula_sum   'Al48 Fe12'
_cell_volume   965.33
_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  18  0.0  0.16  0.16  1.0
  Al  Al1  9  0.04  0.08  0.96  1.0
  Al  Al2  9  0.08  0.17  0.92  1.0
  Al  Al3  9  0.1  0.2  0.55  1.0
  Al  Al4  3  0.0  0.0  0.67  1.0
  Fe  Fe5  9  0.1  0.2  0.05  1.0
  Fe  Fe6  3  0.0  0.0  0.17  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Fe Fe Fe Fe
Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Fe Fe Fe Fe 0 1 o o o 0 3 o o o 0 5 o + + 0 2 o o o 0 9 + + o 0 8 + + o 0 7 + o + 0 4 o + + 0 6 + o + 1 9 + + o 2 7 + o + 3 5 o + + 4 5 o o o 4 16 + o o 5 19 o o o 6 7 o o o 6 16 o + o 7 18 o o o 8 9 o o o 8 16 o o + 9 17 o o o 10 17 o o - 10 16 o o o 11 18 o - o 11 16 o o o 12 19 - o o 12 16 o o o 13 17 o o - 13 16 o o o 14 18 o - o 14 16 o o o 15 19 - o o 15 16 o o o 