data_Al3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   8.74
_cell_angle_alpha   115.24
_cell_angle_beta   115.24
_cell_angle_gamma   35.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al6 Fe2'
_cell_volume   118.01
_cell_formula_units_Z   2
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  0.37  0.0  0.35  1.0
  Al  Al1  1  0.53  0.0  0.37  1.0
  Al  Al2  1  0.47  0.0  0.4  1.0
  Al  Al3  1  0.4  0.0  0.42  1.0
  Al  Al4  1  0.33  0.0  0.44  1.0
  Al  Al5  1  0.49  0.0  0.47  1.0
  Fe  Fe6  1  0.42  0.0  0.49  1.0
  Fe  Fe7  1  0.44  0.0  0.33  1.0

data_Al3Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.09
_cell_length_b   5.12
_cell_length_c   8.03
_cell_angle_alpha   79.98
_cell_angle_beta   78.9
_cell_angle_gamma   72.45
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Al3Fe
_chemical_formula_sum   'Al6 Fe2'
_cell_volume   118.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  -0.0  0.06  1.0
  Al  Al1  2  0.0  0.05  0.99  1.0
  Al  Al2  2  0.0  0.14  0.97  1.0
  Fe  Fe3  2  0.0  0.09  0.92  1.0

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