data_Ba2InAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   8.85
_cell_angle_alpha   103.99
_cell_angle_beta   103.99
_cell_angle_gamma   57.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2InAu
_chemical_formula_sum   'Ba2 In1 Au1'
_cell_volume   167.26
_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
  Ba  Ba1  1  0.75  0.0  0.36  1.0
  Ba  Ba2  1  0.27  0.0  0.15  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.01  0.0  0.25  1.0

data_Ba2InAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.65
_cell_length_b   4.83
_cell_length_c   8.85
_cell_angle_alpha   103.99
_cell_angle_beta   90.0
_cell_angle_gamma   118.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2InAu
_chemical_formula_sum   'Ba2 In1 Au1'
_cell_volume   167.26
_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
  Ba  Ba0  1  0.0  0.25  0.64  1.0
  Ba  Ba1  1  0.0  0.73  0.85  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.99  0.75  1.0

Ba Ba In Au
Ba Ba In Au 0 3 + o o 1 2 o o o 1 3 o o o 