data_In3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Au
_chemical_formula_sum   'In6 Au2'
_cell_volume   201.41
_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
  In  In0  1  0.81  0.05  0.22  1.0
  In  In1  1  0.08  0.05  0.22  1.0
  In  In2  1  0.45  0.88  0.22  1.0
  In  In3  1  0.64  0.92  0.67  1.0
  In  In4  1  0.36  0.92  0.67  1.0
  In  In5  1  0.0  0.09  0.67  1.0
  Au  Au6  1  0.45  0.99  0.67  1.0
  Au  Au7  1  0.0  0.98  0.22  1.0

data_In3Au
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   In3Au
_chemical_formula_sum   'In6 Au2'
_cell_volume   201.41
_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
  In  In0  2  0.22  0.14  0.44  1.0
  In  In1  2  0.22  0.41  0.44  1.0
  In  In2  2  0.22  0.78  0.61  1.0
  Au  Au3  2  0.22  0.22  0.51  1.0

In In In In In In Au Au
In In In In In In Au Au 0 7 + - o 0 1 + o o 0 2 o - o 0 5 + o o 1 7 o - o 1 5 o o o 2 6 o o o 2 4 o o o 2 3 o o o 3 6 o o o 3 4 o o o 3 5 + + o 4 6 o o o 5 7 o - o 