data_BaIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.26
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Au
_chemical_formula_sum   'Ba1 Ir2 Au1'
_cell_volume   85.97
_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  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.46  0.13  0.19  1.0
  Ir  Ir3  1  0.46  0.13  0.69  1.0
  Au  Au0  1  0.0  0.0  0.44  1.0

data_BaIr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.26
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIr2Au
_chemical_formula_sum   'Ba1 Ir2 Au1'
_cell_volume   85.97
_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  0.0  0.0  1.0
  Ir  Ir1  1  0.46  0.13  0.19  1.0
  Ir  Ir2  1  0.46  0.13  0.69  1.0
  Au  Au3  1  0.0  0.0  0.44  1.0

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