data_Al5Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.4
_cell_angle_alpha   105.14
_cell_angle_beta   105.14
_cell_angle_gamma   53.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe3
_chemical_formula_sum   'Al5 Fe3'
_cell_volume   111.34
_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  0.92  0.83  0.52  1.0
  Al  Al1  1  0.93  0.83  0.23  1.0
  Al  Al2  1  0.71  0.83  0.94  1.0
  Al  Al3  1  0.11  0.17  0.65  1.0
  Al  Al4  1  0.61  0.39  0.0  1.0
  Fe  Fe5  1  0.43  0.05  0.87  1.0
  Fe  Fe6  1  0.82  0.39  0.58  1.0
  Fe  Fe7  1  0.22  0.05  0.29  1.0

data_Al5Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   5.17
_cell_length_c   5.4
_cell_angle_alpha   105.14
_cell_angle_beta   90.0
_cell_angle_gamma   116.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al5Fe3
_chemical_formula_sum   'Al5 Fe3'
_cell_volume   111.34
_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  0.17  0.24  0.77  1.0
  Al  Al1  1  0.17  0.25  0.48  1.0
  Al  Al2  1  0.17  0.46  0.06  1.0
  Al  Al3  1  0.61  1.0  0.0  1.0
  Al  Al4  1  0.83  0.72  0.35  1.0
  Fe  Fe5  1  0.61  0.79  0.42  1.0
  Fe  Fe6  1  0.95  0.52  0.13  1.0
  Fe  Fe7  1  0.95  0.73  0.71  1.0

Al Al Al Al Al Fe Fe Fe