data_Al5Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe3
_chemical_formula_sum   'Al5 Fe3'
_cell_volume   111.49
_cell_formula_units_Z   1
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  0.7  0.0  0.0  1.0
  Al  Al1  1  0.35  0.09  0.35  1.0
  Al  Al2  1  0.7  0.0  0.7  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.35  0.91  0.05  1.0
  Fe  Fe5  1  0.35  0.09  0.05  1.0
  Fe  Fe6  1  0.35  0.91  0.35  1.0
  Fe  Fe7  1  0.0  0.0  0.7  1.0

data_Al5Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe3
_chemical_formula_sum   'Al5 Fe3'
_cell_volume   111.49
_cell_formula_units_Z   1
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  0.0  1.0
  Al  Al1  1  0.35  0.09  0.35  1.0
  Al  Al2  1  0.35  0.91  0.05  1.0
  Al  Al3  1  0.7  0.0  0.0  1.0
  Al  Al4  1  0.7  0.0  0.7  1.0
  Fe  Fe5  1  0.0  0.0  0.7  1.0
  Fe  Fe6  1  0.35  0.09  0.05  1.0
  Fe  Fe7  1  0.35  0.91  0.35  1.0

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