data_CuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23
_cell_length_b   8.23
_cell_length_c   8.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAu2
_chemical_formula_sum   'Cu8 Au16'
_cell_volume   393.98
_cell_formula_units_Z   8
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  Cu16  1  0.61  0.61  0.61  1.0
  Cu  Cu17  1  0.85  0.85  0.61  1.0
  Cu  Cu18  1  0.85  0.61  0.85  1.0
  Cu  Cu19  1  0.61  0.85  0.85  1.0
  Cu  Cu20  1  0.94  0.94  0.94  1.0
  Cu  Cu21  1  0.7  0.7  0.94  1.0
  Cu  Cu22  1  0.7  0.94  0.7  1.0
  Cu  Cu23  1  0.94  0.7  0.7  1.0
  Au  Au0  1  0.45  0.36  0.36  1.0
  Au  Au1  1  0.36  0.45  0.36  1.0
  Au  Au2  1  0.36  0.36  0.45  1.0
  Au  Au3  1  0.45  0.45  0.45  1.0
  Au  Au4  1  0.82  0.82  0.98  1.0
  Au  Au5  1  0.82  0.98  0.82  1.0
  Au  Au6  1  0.98  0.82  0.82  1.0
  Au  Au7  1  0.66  0.82  0.82  1.0
  Au  Au8  1  0.82  0.66  0.82  1.0
  Au  Au9  1  0.82  0.82  0.66  1.0
  Au  Au10  1  0.73  0.73  0.57  1.0
  Au  Au11  1  0.73  0.57  0.73  1.0
  Au  Au12  1  0.57  0.73  0.73  1.0
  Au  Au13  1  0.89  0.73  0.73  1.0
  Au  Au14  1  0.73  0.89  0.73  1.0
  Au  Au15  1  0.73  0.73  0.89  1.0

data_CuAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.23
_cell_length_b   8.23
_cell_length_c   20.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuAu2
_chemical_formula_sum   'Cu24 Au48'
_cell_volume   1181.94
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.08  0.16  0.22  1.0
  Cu  Cu1  9  0.16  0.08  0.23  1.0
  Cu  Cu2  3  0.0  0.0  0.06  1.0
  Cu  Cu3  3  0.0  0.0  0.39  1.0
  Au  Au4  9  0.03  0.06  0.61  1.0
  Au  Au5  9  0.05  0.11  0.13  1.0
  Au  Au6  9  0.05  0.11  0.22  1.0
  Au  Au7  9  0.11  0.05  0.23  1.0
  Au  Au8  9  0.11  0.05  0.32  1.0
  Au  Au9  3  0.0  0.0  0.55  1.0

Cu Cu Cu Cu Cu Cu Cu Cu Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au