data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   3.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.87
_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  0.65  0.33  0.88  1.0
  Al  Al1  1  0.33  0.65  0.0  1.0
  Al  Al2  1  0.65  0.67  0.88  1.0
  Al  Al3  1  0.33  0.35  0.0  1.0
  Fe  Fe4  1  0.33  0.0  0.0  1.0
  Fe  Fe5  1  0.65  0.02  0.88  1.0
  Fe  Fe6  1  0.65  0.98  0.88  1.0
  Fe  Fe7  1  0.98  0.0  0.0  1.0

data_AlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.3
_cell_length_c   5.93
_cell_angle_alpha   116.57
_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  0.35  0.67  1.0
  Al  Al1  1  0.0  0.65  0.98  1.0
  Al  Al2  1  0.88  0.33  0.98  1.0
  Al  Al3  1  0.88  0.67  0.33  1.0
  Fe  Fe4  1  0.0  0.0  0.33  1.0
  Fe  Fe5  1  0.0  0.0  0.98  1.0
  Fe  Fe6  1  0.88  0.02  0.67  1.0
  Fe  Fe7  1  0.88  0.98  0.63  1.0

Al Al Al Al Fe Fe Fe Fe