data_IrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   150.2
_cell_angle_beta   65.71
_cell_angle_gamma   122.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrCl3
_chemical_formula_sum   'Ir1 Cl3'
_cell_volume   117.9
_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  Ir3  1  0.69  0.0  0.83  1.0
  Cl  Cl0  1  0.0  0.48  0.7  1.0
  Cl  Cl1  1  0.69  0.05  0.55  1.0
  Cl  Cl2  1  0.0  0.0  0.11  1.0

data_IrCl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   6.29
_cell_length_c   6.59
_cell_angle_alpha   118.54
_cell_angle_beta   104.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrCl3
_chemical_formula_sum   'Ir1 Cl3'
_cell_volume   117.9
_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  0.31  0.17  0.48  1.0
  Cl  Cl1  1  0.0  0.89  0.89  1.0
  Cl  Cl2  1  0.36  0.5  0.8  1.0
  Cl  Cl3  1  0.48  0.78  0.78  1.0

Ir Cl Cl Cl