data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   3.75
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al4 Fe4'
_cell_volume   105.47
_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  0.0  0.0  0.97  1.0
  Al  Al1  1  0.33  0.88  0.64  1.0
  Al  Al2  1  0.33  0.88  0.99  1.0
  Al  Al3  1  0.0  0.0  0.62  1.0
  Fe  Fe4  1  0.0  0.0  0.31  1.0
  Fe  Fe5  1  0.0  0.0  0.66  1.0
  Fe  Fe6  1  0.33  0.88  0.94  1.0
  Fe  Fe7  1  0.33  0.88  0.29  1.0

data_AlFe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.65
_cell_length_b   3.75
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al4 Fe4'
_cell_volume   105.47
_cell_formula_units_Z   4
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  0.16  0.44  0.69  1.0
  Al  Al1  2  0.16  0.44  0.34  1.0
  Fe  Fe2  2  0.16  0.44  0.64  1.0
  Fe  Fe3  2  0.16  0.44  0.99  1.0

Al Al Al Al Fe Fe Fe Fe
Al Al Al Al Fe Fe Fe Fe 0 6 o - o 0 2 o - o 1 3 o + o 1 5 o + o 2 6 o o o 3 5 o o o 4 7 o - o 