data_Sn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41
_cell_length_b   9.41
_cell_length_c   9.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2Au
_chemical_formula_sum   'Sn16 Au8'
_cell_volume   590.12
_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
  Sn  Sn8  1  0.66  0.99  0.99  1.0
  Sn  Sn9  1  0.99  0.66  0.99  1.0
  Sn  Sn10  1  0.66  0.66  0.66  1.0
  Sn  Sn11  1  0.99  0.99  0.66  1.0
  Sn  Sn12  1  0.99  0.99  0.53  1.0
  Sn  Sn13  1  0.45  0.99  0.99  1.0
  Sn  Sn14  1  0.99  0.45  0.99  1.0
  Sn  Sn15  1  0.99  0.53  0.99  1.0
  Sn  Sn16  1  0.53  0.99  0.99  1.0
  Sn  Sn17  1  0.99  0.99  0.45  1.0
  Sn  Sn18  1  0.66  0.66  0.12  1.0
  Sn  Sn19  1  0.2  0.66  0.66  1.0
  Sn  Sn20  1  0.66  0.2  0.66  1.0
  Sn  Sn21  1  0.66  0.12  0.66  1.0
  Sn  Sn22  1  0.12  0.66  0.66  1.0
  Sn  Sn23  1  0.66  0.66  0.2  1.0
  Au  Au0  1  0.79  0.79  0.52  1.0
  Au  Au1  1  0.52  0.52  0.52  1.0
  Au  Au2  1  0.79  0.52  0.79  1.0
  Au  Au3  1  0.52  0.79  0.79  1.0
  Au  Au4  1  0.85  0.85  0.12  1.0
  Au  Au5  1  0.12  0.12  0.12  1.0
  Au  Au6  1  0.85  0.12  0.85  1.0
  Au  Au7  1  0.12  0.85  0.85  1.0

data_Sn2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.41
_cell_length_b   9.41
_cell_length_c   23.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn2Au
_chemical_formula_sum   'Sn48 Au24'
_cell_volume   1770.35
_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
  Sn  Sn0  9  0.03  0.51  0.86  1.0
  Sn  Sn1  9  0.03  0.51  0.53  1.0
  Sn  Sn2  9  0.18  0.36  0.16  1.0
  Sn  Sn3  9  0.18  0.36  0.83  1.0
  Sn  Sn4  9  0.22  0.11  0.12  1.0
  Sn  Sn5  3  0.0  0.0  0.34  1.0
  Au  Au6  9  0.09  0.18  0.06  1.0
  Au  Au7  9  0.18  0.09  0.3  1.0
  Au  Au8  3  0.0  0.0  0.48  1.0
  Au  Au9  3  0.0  0.0  0.88  1.0

Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Sn Au Au Au Au Au Au Au Au