data_Al5Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   143.13
_cell_angle_beta   143.13
_cell_angle_gamma   53.13
_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  0.14  0.52  1.0
  Al  Al1  1  0.0  0.0  0.09  1.0
  Al  Al2  1  0.0  0.14  0.55  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0
  Al  Al4  1  0.0  0.0  0.03  1.0
  Fe  Fe5  1  0.14  0.0  0.52  1.0
  Fe  Fe6  1  0.14  0.0  0.55  1.0
  Fe  Fe7  1  0.0  0.0  0.06  1.0

data_Al5Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   6.78
_cell_angle_alpha   108.43
_cell_angle_beta   108.43
_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  0.0  0.0  1.0
  Al  Al1  1  0.6  0.14  0.6  1.0
  Al  Al2  1  0.63  0.14  0.63  1.0
  Al  Al3  1  0.91  0.0  0.91  1.0
  Al  Al4  1  0.97  0.0  0.97  1.0
  Fe  Fe5  1  0.45  0.0  0.6  1.0
  Fe  Fe6  1  0.48  0.0  0.63  1.0
  Fe  Fe7  1  0.94  0.0  0.94  1.0

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