data_BaCu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   122.65
_cell_angle_beta   122.65
_cell_angle_gamma   85.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Au
_chemical_formula_sum   'Ba1 Cu2 Au1'
_cell_volume   92.04
_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  0.0  0.0  1.0
  Cu  Cu2  1  0.47  0.0  0.89  1.0
  Cu  Cu3  1  0.0  0.47  0.89  1.0
  Au  Au0  1  0.0  0.0  0.78  1.0

data_BaCu2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   132.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCu2Au
_chemical_formula_sum   'Ba2 Cu4 Au2'
_cell_volume   184.08
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.27  0.27  0.42  1.0
  Au  Au2  2  0.0  0.0  0.78  1.0

Ba Cu Cu Au
Ba Cu Cu Au 0 3 o o - 0 1 - o - 0 2 o - - 1 3 o o o 2 3 o o o 