data_IrAuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.66
_cell_angle_alpha   154.09
_cell_angle_beta   154.09
_cell_angle_gamma   36.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrAuCl
_chemical_formula_sum   'Ir1 Au1 Cl1'
_cell_volume   56.35
_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  0.0  0.47  1.0
  Au  Au0  1  0.0  0.0  0.3  1.0
  Cl  Cl1  1  0.0  0.0  0.86  1.0

data_IrAuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   108.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrAuCl
_chemical_formula_sum   'Ir2 Au2 Cl2'
_cell_volume   112.69
_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  2  0.0  0.0  0.53  1.0
  Au  Au1  2  0.0  0.0  0.7  1.0
  Cl  Cl2  2  0.0  0.0  0.14  1.0

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