data_InAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.86
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAu3
_chemical_formula_sum   'In1 Au3'
_cell_volume   78.07
_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  In3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.75  0.93  0.32  1.0
  Au  Au1  1  0.0  0.0  0.89  1.0
  Au  Au2  1  0.75  0.93  0.46  1.0

data_InAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.86
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAu3
_chemical_formula_sum   'In1 Au3'
_cell_volume   78.07
_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  In0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.89  1.0
  Au  Au2  1  0.75  0.93  0.32  1.0
  Au  Au3  1  0.75  0.93  0.46  1.0

In Au Au Au
In Au Au Au 0 2 o o - 1 3 o o o 