data_AlIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   3.81
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIr2Au
_chemical_formula_sum   'Al1 Ir2 Au1'
_cell_volume   61.47
_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
  Al  Al0  1  0.97  0.0  0.75  1.0
  Ir  Ir2  1  0.8  0.0  0.12  1.0
  Ir  Ir3  1  0.4  0.91  0.46  1.0
  Au  Au1  1  0.33  0.91  0.27  1.0

data_AlIr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.81
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIr2Au
_chemical_formula_sum   'Al1 Ir2 Au1'
_cell_volume   61.47
_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
  Al  Al0  1  0.97  0.0  0.75  1.0
  Ir  Ir1  1  0.4  0.91  0.46  1.0
  Ir  Ir2  1  0.8  0.0  0.12  1.0
  Au  Au3  1  0.33  0.91  0.27  1.0

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