data_Ir2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   152.18
_cell_angle_beta   147.46
_cell_angle_gamma   43.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2Cl
_chemical_formula_sum   'Ir2 Cl1'
_cell_volume   53.01
_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  0.0  0.0  0.67  1.0
  Ir  Ir2  1  0.0  0.0  0.41  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ir2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   3.34
_cell_length_c   5.96
_cell_angle_alpha   106.27
_cell_angle_beta   103.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2Cl
_chemical_formula_sum   'Ir2 Cl1'
_cell_volume   53.01
_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  0.33  0.33  0.33  1.0
  Ir  Ir1  1  0.59  0.59  0.59  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

Ir Ir Cl
Ir Ir Cl 0 1 o o o 0 2 o o + 