data_Cd2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.02
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   92.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2FeAu
_chemical_formula_sum   'Cd2 Fe1 Au1'
_cell_volume   71.91
_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  0.33  0.01  0.63  1.0
  Cd  Cd2  1  0.38  0.01  0.45  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.89  0.0  0.04  1.0

data_Cd2FeAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.94
_cell_length_b   4.02
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   92.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cd2FeAu
_chemical_formula_sum   'Cd2 Fe1 Au1'
_cell_volume   71.91
_cell_formula_units_Z   1
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
  Cd  Cd0  1  0.33  0.0  0.63  1.0
  Cd  Cd1  1  0.38  0.0  0.45  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.89  0.0  0.04  1.0

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