data_BaCdAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdAu
_chemical_formula_sum   'Ba1 Cd1 Au1'
_cell_volume   94.52
_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
  Ba  Ba1  1  0.0  0.86  0.22  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.48  0.43  0.0  1.0

data_BaCdAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdAu
_chemical_formula_sum   'Ba1 Cd1 Au1'
_cell_volume   94.52
_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
  Ba  Ba0  1  0.22  0.0  0.86  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  -0.0  0.48  0.43  1.0

Ba Cd Au
Ba Cd Au 0 1 o + o 0 2 o + o 0 2 - o o 1 2 o o o 1 2 - - o 