data_AlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   11.25
_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  0.33  0.33  0.0  1.0
  Al  Al1  1  0.0  0.0  0.88  1.0
  Al  Al2  1  0.0  0.0  0.62  1.0
  Fe  Fe3  1  0.33  0.33  0.75  1.0
  Fe  Fe4  1  0.33  0.33  0.5  1.0
  Fe  Fe5  1  0.0  0.0  0.38  1.0

data_AlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   11.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlFe
_chemical_formula_sum   'Al6 Fe6'
_cell_volume   158.2
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.62  1.0
  Al  Al1  2  0.0  0.0  0.87  1.0
  Al  Al2  2  0.33  0.0  -0.0  1.0
  Fe  Fe3  2  0.0  0.0  0.37  1.0
  Fe  Fe4  2  0.33  0.0  0.5  1.0
  Fe  Fe5  2  0.33  0.0  0.75  1.0

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