data_Cu3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3Au
_chemical_formula_sum   'Cu6 Au2'
_cell_volume   109.59
_cell_formula_units_Z   2
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
  Cu  Cu2  1  0.65  0.9  0.1  1.0
  Cu  Cu3  1  0.01  0.54  0.1  1.0
  Cu  Cu4  1  0.29  0.54  0.1  1.0
  Cu  Cu5  1  0.65  0.1  0.31  1.0
  Cu  Cu6  1  0.29  0.46  0.31  1.0
  Cu  Cu7  1  0.01  0.46  0.31  1.0
  Au  Au0  1  0.65  0.14  0.1  1.0
  Au  Au1  1  0.65  0.86  0.31  1.0

data_Cu3Au
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.42
_cell_length_b   5.3
_cell_length_c   5.38
_cell_angle_alpha   119.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Cu3Au
_chemical_formula_sum   'Cu6 Au2'
_cell_volume   109.59
_cell_formula_units_Z   2
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
  Cu  Cu0  2  0.1  0.54  0.4  1.0
  Cu  Cu1  2  0.1  0.54  0.68  1.0
  Cu  Cu2  2  0.1  0.9  0.4  1.0
  Au  Au3  2  0.1  0.14  0.64  1.0

Cu Cu Cu Cu Cu Cu Au Au