data_Al2CdFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CdFe
_chemical_formula_sum   'Al2 Cd1 Fe1'
_cell_volume   64.86
_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  0.4  0.4  0.09  1.0
  Al  Al1  1  0.0  0.0  0.9  1.0
  Cd  Cd2  1  0.4  0.4  0.35  1.0
  Fe  Fe3  1  0.0  0.0  0.43  1.0

data_Al2CdFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2CdFe
_chemical_formula_sum   'Al4 Cd2 Fe2'
_cell_volume   129.72
_cell_formula_units_Z   2
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  0.9  1.0
  Al  Al1  2  0.4  0.0  0.09  1.0
  Cd  Cd2  2  0.4  0.0  0.35  1.0
  Fe  Fe3  2  0.0  0.0  0.43  1.0

Al Al Cd Fe
Al Al Cd Fe 0 1 o o - 0 1 o + - 0 1 + o - 0 1 + + - 0 0 + o o 0 0 o + o 0 2 o o o 1 1 + o o 1 1 o + o 2 3 o o o 2 3 o + o 2 3 + o o 