data_In2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2Au
_chemical_formula_sum   'In2 Au1'
_cell_volume   71.22
_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
  In  In1  1  0.6  0.5  0.52  1.0
  In  In2  1  0.0  0.01  0.52  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_In2Au
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.21
_cell_length_b   3.03
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   In2Au
_chemical_formula_sum   'In2 Au1'
_cell_volume   71.22
_cell_formula_units_Z   1
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  1  0.0  0.5  0.01  1.0
  In  In1  1  0.6  0.5  0.5  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

In In Au
In In Au 0 1 o o o 0 1 + + o 0 2 + + o 0 2 + + + 0 0 o o + 1 2 o o o 1 2 o o + 