data_Al5Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.29
_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   111.27
_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  0.52  0.86  0.0  1.0
  Al  Al1  1  0.03  0.86  0.14  1.0
  Al  Al2  1  0.52  0.14  0.0  1.0
  Al  Al3  1  0.03  0.14  0.14  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.52  0.0  0.14  1.0
  Fe  Fe6  1  0.03  0.0  0.0  1.0
  Fe  Fe7  1  0.55  0.0  0.14  1.0

data_Al5Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   109.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe3
_chemical_formula_sum   'Al5 Fe3'
_cell_volume   111.27
_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  0.51  0.14  1.0
  Al  Al1  1  -0.0  0.51  0.86  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Al  Al3  1  0.14  0.03  0.14  1.0
  Al  Al4  1  0.14  0.03  0.86  1.0
  Fe  Fe5  1  -0.0  0.03  0.0  1.0
  Fe  Fe6  1  0.14  0.51  0.0  1.0
  Fe  Fe7  1  0.14  0.54  0.0  1.0

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