data_K3IrCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.75
_cell_length_b   7.59
_cell_length_c   12.13
_cell_angle_alpha   90.0
_cell_angle_beta   108.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3IrCl6
_chemical_formula_sum   'K12 Ir4 Cl24'
_cell_volume   1114.69
_cell_formula_units_Z   4
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
  K  K0  1  0.85  0.5  0.45  1.0
  K  K1  1  1.0  0.3  0.31  1.0
  K  K2  1  0.1  0.1  0.07  1.0
  K  K3  1  0.95  0.3  0.21  1.0
  K  K4  1  0.54  0.07  0.46  1.0
  K  K5  1  0.51  0.27  0.81  1.0
  K  K6  1  0.41  0.53  0.05  1.0
  K  K7  1  0.44  0.32  0.7  1.0
  K  K8  1  0.69  0.49  0.39  1.0
  K  K9  1  0.36  0.29  0.88  1.0
  K  K10  1  0.26  0.1  0.13  1.0
  K  K11  1  0.59  0.3  0.63  1.0
  Ir  Ir12  1  0.0  0.0  0.0  1.0
  Ir  Ir13  1  0.1  0.8  0.76  1.0
  Ir  Ir14  1  0.48  0.0  0.76  1.0
  Ir  Ir15  1  0.37  0.8  0.0  1.0
  Cl  Cl16  1  0.54  0.01  0.14  1.0
  Cl  Cl17  1  0.51  0.81  0.14  1.0
  Cl  Cl18  1  0.41  0.58  0.38  1.0
  Cl  Cl19  1  0.44  0.78  0.38  1.0
  Cl  Cl20  1  0.51  0.41  0.36  1.0
  Cl  Cl21  1  0.54  0.21  0.91  1.0
  Cl  Cl22  1  0.44  0.18  0.16  1.0
  Cl  Cl23  1  0.41  0.38  0.6  1.0
  Cl  Cl24  1  0.27  0.65  0.9  1.0
  Cl  Cl25  1  0.78  0.85  0.37  1.0
  Cl  Cl26  1  0.68  0.94  0.62  1.0
  Cl  Cl27  1  0.17  0.74  0.14  1.0
  Cl  Cl28  1  0.56  0.05  0.35  1.0
  Cl  Cl29  1  0.49  0.25  0.93  1.0
  Cl  Cl30  1  0.39  0.55  0.17  1.0
  Cl  Cl31  1  0.46  0.34  0.59  1.0
  Cl  Cl32  1  0.86  0.45  0.06  1.0
  Cl  Cl33  1  0.99  0.25  0.7  1.0
  Cl  Cl34  1  0.09  0.14  0.45  1.0
  Cl  Cl35  1  0.96  0.35  0.82  1.0
  Cl  Cl36  1  0.88  0.98  0.46  1.0
  Cl  Cl37  1  0.17  0.78  0.81  1.0
  Cl  Cl38  1  0.07  0.61  0.06  1.0
  Cl  Cl39  1  0.78  0.82  0.7  1.0

data_K3IrCl6
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.59
_cell_length_b   12.13
_cell_length_c   12.75
_cell_angle_alpha   108.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3IrCl6
_chemical_formula_sum   'K12 Ir4 Cl24'
_cell_volume   1114.69
_cell_formula_units_Z   4
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
  K  K0  1  0.07  0.46  0.54  1.0
  K  K1  1  0.1  0.07  0.1  1.0
  K  K2  1  0.1  0.13  0.26  1.0
  K  K3  1  0.27  0.81  0.51  1.0
  K  K4  1  0.29  0.88  0.36  1.0
  K  K5  1  0.3  0.31  1.0  1.0
  K  K6  1  0.3  0.21  0.95  1.0
  K  K7  1  0.3  0.63  0.59  1.0
  K  K8  1  0.32  0.7  0.44  1.0
  K  K9  1  0.49  0.39  0.69  1.0
  K  K10  1  0.5  0.45  0.85  1.0
  K  K11  1  0.53  0.05  0.41  1.0
  Ir  Ir12  1  0.0  0.0  0.0  1.0
  Ir  Ir13  1  0.0  0.76  0.48  1.0
  Ir  Ir14  1  0.8  0.0  0.37  1.0
  Ir  Ir15  1  0.8  0.76  0.1  1.0
  Cl  Cl16  1  0.01  0.14  0.54  1.0
  Cl  Cl17  1  0.05  0.35  0.56  1.0
  Cl  Cl18  1  0.14  0.45  0.09  1.0
  Cl  Cl19  1  0.18  0.16  0.44  1.0
  Cl  Cl20  1  0.21  0.91  0.54  1.0
  Cl  Cl21  1  0.25  0.7  0.99  1.0
  Cl  Cl22  1  0.25  0.93  0.49  1.0
  Cl  Cl23  1  0.34  0.59  0.46  1.0
  Cl  Cl24  1  0.35  0.82  0.96  1.0
  Cl  Cl25  1  0.38  0.6  0.41  1.0
  Cl  Cl26  1  0.41  0.36  0.51  1.0
  Cl  Cl27  1  0.45  0.06  0.86  1.0
  Cl  Cl28  1  0.55  0.17  0.39  1.0
  Cl  Cl29  1  0.58  0.38  0.41  1.0
  Cl  Cl30  1  0.61  0.06  0.07  1.0
  Cl  Cl31  1  0.65  0.9  0.27  1.0
  Cl  Cl32  1  0.74  0.14  0.17  1.0
  Cl  Cl33  1  0.78  0.81  0.17  1.0
  Cl  Cl34  1  0.78  0.38  0.44  1.0
  Cl  Cl35  1  0.81  0.14  0.51  1.0
  Cl  Cl36  1  0.82  0.7  0.78  1.0
  Cl  Cl37  1  0.85  0.37  0.78  1.0
  Cl  Cl38  1  0.94  0.62  0.68  1.0
  Cl  Cl39  1  0.98  0.46  0.88  1.0

K K K K K K K K K K K K Ir Ir Ir Ir Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl