data_IrRh2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   126.07
_cell_angle_beta   126.07
_cell_angle_gamma   79.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRh2Cl
_chemical_formula_sum   'Ir1 Rh2 Cl1'
_cell_volume   60.33
_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  Ir1  1  0.07  0.0  0.75  1.0
  Rh  Rh2  1  0.0  0.0  0.51  1.0
  Rh  Rh3  1  0.0  0.07  0.75  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_IrRh2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   4.57
_cell_angle_alpha   116.97
_cell_angle_beta   116.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrRh2Cl
_chemical_formula_sum   'Ir1 Rh2 Cl1'
_cell_volume   60.33
_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  Ir0  1  0.25  0.0  0.32  1.0
  Rh  Rh1  1  0.32  0.07  0.32  1.0
  Rh  Rh2  1  0.49  0.0  0.49  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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