data_SrIrAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   4.19
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIrAu2
_chemical_formula_sum   'Sr1 Ir1 Au2'
_cell_volume   83.51
_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
  Sr  Sr3  1  0.0  0.0  0.74  1.0
  Ir  Ir2  1  0.56  0.1  0.92  1.0
  Au  Au0  1  0.56  0.1  0.19  1.0
  Au  Au1  1  0.0  0.0  0.72  1.0

data_SrIrAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.19
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIrAu2
_chemical_formula_sum   'Sr1 Ir1 Au2'
_cell_volume   83.51
_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
  Sr  Sr0  1  0.0  0.0  0.74  1.0
  Ir  Ir1  1  0.56  0.1  0.92  1.0
  Au  Au2  1  0.0  0.0  0.72  1.0
  Au  Au3  1  0.56  0.1  0.19  1.0

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