data_Ir2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   9.49
_cell_angle_alpha   92.31
_cell_angle_beta   92.31
_cell_angle_gamma   36.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2Cl
_chemical_formula_sum   'Ir4 Cl2'
_cell_volume   116.66
_cell_formula_units_Z   2
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  0.82  0.0  0.73  1.0
  Ir  Ir3  1  0.75  0.0  0.31  1.0
  Ir  Ir4  1  0.44  0.0  0.96  1.0
  Ir  Ir5  1  0.19  0.0  0.77  1.0
  Cl  Cl0  1  0.03  0.0  0.3  1.0
  Cl  Cl1  1  0.33  0.0  0.98  1.0

data_Ir2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.57
_cell_length_c   9.49
_cell_angle_alpha   92.31
_cell_angle_beta   90.0
_cell_angle_gamma   108.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2Cl
_chemical_formula_sum   'Ir4 Cl2'
_cell_volume   116.66
_cell_formula_units_Z   2
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  0.0  0.18  0.27  1.0
  Ir  Ir1  1  0.0  0.25  0.69  1.0
  Ir  Ir2  1  0.0  0.56  0.04  1.0
  Ir  Ir3  1  0.0  0.81  0.23  1.0
  Cl  Cl4  1  0.0  0.67  0.02  1.0
  Cl  Cl5  1  0.0  0.97  0.7  1.0

Ir Ir Ir Ir Cl Cl
Ir Ir Ir Ir Cl Cl 0 3 + o o 1 4 + o o 2 5 o o o 2 3 o o o 3 5 o o o 