data_Al3Fe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   2.6
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe5
_chemical_formula_sum   'Al3 Fe5'
_cell_volume   98.86
_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  0.36  1.0
  Al  Al1  1  1.0  0.0  0.12  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.25  0.3  0.0  1.0
  Fe  Fe4  1  0.25  0.3  0.24  1.0
  Fe  Fe5  1  0.25  0.3  0.36  1.0
  Fe  Fe6  1  0.75  0.3  0.12  1.0
  Fe  Fe7  1  0.5  0.0  0.24  1.0

data_Al3Fe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   4.49
_cell_length_c   8.61
_cell_angle_alpha   100.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe5
_chemical_formula_sum   'Al3 Fe5'
_cell_volume   98.86
_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  0.0  0.64  1.0
  Al  Al2  1  0.0  0.0  0.88  1.0
  Fe  Fe3  1  0.0  0.5  0.76  1.0
  Fe  Fe4  1  0.7  0.25  0.88  1.0
  Fe  Fe5  1  0.7  0.75  0.76  1.0
  Fe  Fe6  1  0.7  0.75  0.0  1.0
  Fe  Fe7  1  0.7  0.75  0.64  1.0

Al Al Al Fe Fe Fe Fe Fe