data_Ir2AuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   3.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2AuCl
_chemical_formula_sum   'Ir2 Au1 Cl1'
_cell_volume   65.32
_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
  Ir  Ir2  1  0.0  0.09  0.87  1.0
  Ir  Ir3  1  0.09  0.0  0.87  1.0
  Au  Au0  1  0.09  0.09  0.0  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Ir2AuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   3.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ir2AuCl
_chemical_formula_sum   'Ir4 Au2 Cl2'
_cell_volume   130.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ir  Ir0  4  0.05  0.05  0.87  1.0
  Au  Au1  2  0.09  0.0  -0.0  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ir Ir Au Cl
Ir Ir Au Cl 0 3 o o + 0 1 o o o 0 2 o o + 1 3 o o + 1 2 o o + 2 3 o o o 