data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   2.65
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al3 Fe3'
_cell_volume   79.1
_cell_formula_units_Z   3
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  0.33  0.0  1.0
  Al  Al1  1  0.83  0.0  0.17  1.0
  Al  Al2  1  0.3  0.0  0.0  1.0
  Fe  Fe3  1  0.06  0.33  0.33  1.0
  Fe  Fe4  1  0.53  0.33  0.17  1.0
  Fe  Fe5  1  0.77  0.0  0.33  1.0

data_AlFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.59
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al3 Fe3'
_cell_volume   79.1
_cell_formula_units_Z   3
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  0.17  0.83  1.0
  Al  Al1  1  0.0  0.7  0.0  1.0
  Al  Al2  1  0.67  -0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.23  0.67  1.0
  Fe  Fe4  1  0.67  0.47  0.83  1.0
  Fe  Fe5  1  0.67  0.94  0.67  1.0

Al Al Al Fe Fe Fe
Al Al Al Fe Fe Fe 0 1 - o o 0 2 o o o 1 5 o o o 1 3 + o o 1 4 o o o 2 4 o o o 3 5 - o o 4 5 o o o 