data_Al3Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   5.2
_cell_length_c   4.98
_cell_angle_alpha   74.86
_cell_angle_beta   54.2
_cell_angle_gamma   50.94
_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  0.3  0.12  0.5  1.0
  Al  Al1  1  0.9  0.37  0.01  1.0
  Al  Al2  1  0.6  0.25  0.75  1.0
  Fe  Fe3  1  0.6  0.37  0.75  1.0
  Fe  Fe4  1  0.6  0.12  0.75  1.0
  Fe  Fe5  1  0.6  0.25  0.26  1.0
  Fe  Fe6  1  0.3  0.25  0.0  1.0
  Fe  Fe7  1  0.9  0.25  0.0  1.0

data_Al3Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   5.2
_cell_angle_alpha   105.14
_cell_angle_beta   105.14
_cell_angle_gamma   117.04
_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  0.01  0.1  0.73  1.0
  Al  Al1  1  0.5  0.7  0.58  1.0
  Al  Al2  1  0.75  0.4  0.15  1.0
  Fe  Fe3  1  0.0  0.1  0.85  1.0
  Fe  Fe4  1  0.0  0.7  0.45  1.0
  Fe  Fe5  1  0.26  0.4  0.15  1.0
  Fe  Fe6  1  0.75  0.4  0.03  1.0
  Fe  Fe7  1  0.75  0.4  0.28  1.0

Al Al Al Fe Fe Fe Fe Fe