data_BaIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIrAu2
_chemical_formula_sum   'Ba1 Ir1 Au2'
_cell_volume   90.56
_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  Ba2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.65  1.0
  Au  Au0  1  0.47  0.0  0.02  1.0
  Au  Au1  1  0.47  0.0  0.28  1.0

data_BaIrAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaIrAu2
_chemical_formula_sum   'Ba1 Ir1 Au2'
_cell_volume   90.57
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.65  1.0
  Au  Au2  1  0.47  0.0  0.02  1.0
  Au  Au3  1  0.47  0.0  0.28  1.0

Ba Ir Au Au
Ba Ir Au Au 0 2 - o o 0 2 o o o 0 1 o o - 1 3 - o o 1 3 o o o 1 1 o + o 1 1 + o o 1 2 - o + 1 2 o o + 2 3 o o o 