data_Al3Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   5.2
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe5
_chemical_formula_sum   'Al3 Fe5'
_cell_volume   99.42
_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  0.3  0.0  1.0
  Al  Al1  1  0.0  0.9  0.0  1.0
  Al  Al2  1  0.0  0.0  0.25  1.0
  Fe  Fe3  1  0.0  0.6  0.25  1.0
  Fe  Fe4  1  0.12  0.3  0.0  1.0
  Fe  Fe5  1  0.12  0.6  0.75  1.0
  Fe  Fe6  1  0.12  0.9  0.0  1.0
  Fe  Fe7  1  0.12  0.0  0.75  1.0

data_Al3Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.5
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe5
_chemical_formula_sum   'Al3 Fe5'
_cell_volume   99.42
_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  0.1  1.0
  Al  Al1  1  0.0  0.0  0.7  1.0
  Al  Al2  1  0.0  0.75  0.0  1.0
  Fe  Fe3  1  0.0  0.75  0.4  1.0
  Fe  Fe4  1  0.88  0.25  0.4  1.0
  Fe  Fe5  1  0.88  0.25  0.0  1.0
  Fe  Fe6  1  0.88  1.0  0.1  1.0
  Fe  Fe7  1  0.88  1.0  0.7  1.0

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