data_IrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.4
_cell_angle_alpha   98.83
_cell_angle_beta   98.83
_cell_angle_gamma   119.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrCl3
_chemical_formula_sum   'Ir2 Cl6'
_cell_volume   199.32
_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  Ir6  1  0.07  0.45  0.0  1.0
  Ir  Ir7  1  0.07  0.55  0.0  1.0
  Cl  Cl0  1  0.28  0.0  0.8  1.0
  Cl  Cl1  1  0.9  0.0  0.29  1.0
  Cl  Cl2  1  0.17  0.89  0.3  1.0
  Cl  Cl3  1  0.01  0.89  0.79  1.0
  Cl  Cl4  1  0.01  0.11  0.79  1.0
  Cl  Cl5  1  0.17  0.11  0.3  1.0

data_IrCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.4
_cell_angle_alpha   81.17
_cell_angle_beta   72.11
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrCl3
_chemical_formula_sum   'Ir2 Cl6'
_cell_volume   199.32
_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  0.45  0.62  0.0  1.0
  Ir  Ir1  1  0.55  0.52  0.0  1.0
  Cl  Cl2  1  0.0  0.28  0.2  1.0
  Cl  Cl3  1  0.0  0.9  0.71  1.0
  Cl  Cl4  1  0.11  0.06  0.7  1.0
  Cl  Cl5  1  0.11  0.91  0.21  1.0
  Cl  Cl6  1  0.89  0.12  0.21  1.0
  Cl  Cl7  1  0.89  0.27  0.7  1.0

Ir Ir Cl Cl Cl Cl Cl Cl