data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   13.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al18 Fe6'
_cell_volume   326.85
_cell_formula_units_Z   6
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  0.99  0.3  0.26  1.0
  Al  Al1  1  0.39  0.3  0.26  1.0
  Al  Al2  1  0.69  0.05  0.26  1.0
  Al  Al3  1  0.7  0.35  0.79  1.0
  Al  Al4  1  0.3  0.35  0.79  1.0
  Al  Al5  1  0.0  0.61  0.79  1.0
  Al  Al6  1  0.35  0.88  0.43  1.0
  Al  Al7  1  0.65  0.88  0.43  1.0
  Al  Al8  1  0.0  0.55  0.43  1.0
  Al  Al9  1  0.35  0.88  0.1  1.0
  Al  Al10  1  0.65  0.88  0.1  1.0
  Al  Al11  1  0.0  0.55  0.1  1.0
  Al  Al12  1  0.34  0.78  0.63  1.0
  Al  Al13  1  0.03  0.78  0.63  1.0
  Al  Al14  1  0.69  0.11  0.63  1.0
  Al  Al15  1  0.34  0.78  0.96  1.0
  Al  Al16  1  0.03  0.78  0.96  1.0
  Al  Al17  1  0.69  0.11  0.96  1.0
  Fe  Fe18  1  0.0  0.0  0.26  1.0
  Fe  Fe19  1  0.0  0.0  0.79  1.0
  Fe  Fe20  1  0.0  0.1  0.95  1.0
  Fe  Fe21  1  0.0  0.1  0.63  1.0
  Fe  Fe22  1  0.69  0.55  0.43  1.0
  Fe  Fe23  1  0.69  0.55  0.1  1.0

data_Al3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   13.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al18 Fe6'
_cell_volume   326.85
_cell_formula_units_Z   6
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  0.61  0.79  1.0
  Al  Al1  1  -0.0  0.55  0.1  1.0
  Al  Al2  1  -0.0  0.55  0.43  1.0
  Al  Al3  1  0.03  0.78  0.63  1.0
  Al  Al4  1  0.03  0.78  0.96  1.0
  Al  Al5  1  0.3  0.35  0.79  1.0
  Al  Al6  1  0.34  0.78  0.63  1.0
  Al  Al7  1  0.34  0.78  0.96  1.0
  Al  Al8  1  0.35  0.88  0.1  1.0
  Al  Al9  1  0.35  0.88  0.43  1.0
  Al  Al10  1  0.39  0.3  0.26  1.0
  Al  Al11  1  0.65  0.88  0.1  1.0
  Al  Al12  1  0.65  0.88  0.43  1.0
  Al  Al13  1  0.69  0.05  0.26  1.0
  Al  Al14  1  0.69  0.11  0.63  1.0
  Al  Al15  1  0.69  0.11  0.96  1.0
  Al  Al16  1  0.7  0.35  0.79  1.0
  Al  Al17  1  0.99  0.3  0.26  1.0
  Fe  Fe18  1  -0.0  0.1  0.63  1.0
  Fe  Fe19  1  -0.0  0.1  0.95  1.0
  Fe  Fe20  1  0.0  0.0  0.26  1.0
  Fe  Fe21  1  0.0  0.0  0.79  1.0
  Fe  Fe22  1  0.69  0.55  0.1  1.0
  Fe  Fe23  1  0.69  0.55  0.43  1.0

Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Al Fe Fe Fe Fe Fe Fe