data_Al5Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.04
_cell_length_c   8.96
_cell_angle_alpha   127.36
_cell_angle_beta   127.36
_cell_angle_gamma   25.84
_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  0.76  0.0  0.26  1.0
  Al  Al1  1  0.82  0.0  0.38  1.0
  Al  Al2  1  0.38  0.0  0.63  1.0
  Al  Al3  1  0.44  0.0  0.75  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.1  0.0  0.51  1.0
  Fe  Fe6  1  0.72  0.0  0.88  1.0
  Fe  Fe7  1  0.48  0.0  0.13  1.0

data_Al5Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   6.04
_cell_length_c   7.15
_cell_angle_alpha   85.15
_cell_angle_beta   79.11
_cell_angle_gamma   77.08
_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  0.0  0.43  0.38  1.0
  Al  Al2  1  0.0  0.5  0.26  1.0
  Al  Al3  1  0.0  0.68  0.75  1.0
  Al  Al4  1  0.0  0.75  0.63  1.0
  Fe  Fe5  1  0.0  0.34  0.13  1.0
  Fe  Fe6  1  0.0  0.59  0.51  1.0
  Fe  Fe7  1  0.0  0.84  0.88  1.0

Al Al Al Al Al Fe Fe Fe