data_Cd2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   131.82
_cell_angle_beta   131.82
_cell_angle_gamma   70.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeAu
_chemical_formula_sum   'Cd2 Fe1 Au1'
_cell_volume   72.13
_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
  Cd  Cd1  1  0.0  0.08  0.08  1.0
  Cd  Cd2  1  0.08  0.0  0.08  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.16  1.0

data_Cd2FeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   125.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2FeAu
_chemical_formula_sum   'Cd4 Fe2 Au2'
_cell_volume   144.26
_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
  Cd  Cd0  4  0.46  0.46  1.0  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.34  0.5  0.84  1.0

Cd Cd Fe Au
Cd Cd Fe Au 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 