data_Al2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2Fe
_chemical_formula_sum   'Al4 Fe2'
_cell_volume   84.93
_cell_formula_units_Z   2
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  0.18  0.96  0.33  1.0
  Al  Al1  1  0.96  0.61  0.11  1.0
  Al  Al2  1  0.18  0.39  0.33  1.0
  Al  Al3  1  0.96  0.04  0.11  1.0
  Fe  Fe4  1  0.18  0.68  0.33  1.0
  Fe  Fe5  1  0.96  0.32  0.11  1.0

data_Al2Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   80.41
_cell_angle_beta   70.53
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al2Fe
_chemical_formula_sum   'Al4 Fe2'
_cell_volume   84.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.04  0.86  0.61  1.0
  Al  Al1  2  0.39  0.71  0.39  1.0
  Fe  Fe2  2  0.32  0.57  0.61  1.0

Al Al Al Al Fe Fe