data_TiIrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIrCl2
_chemical_formula_sum   'Ti1 Ir1 Cl2'
_cell_volume   76.73
_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
  Ti  Ti3  1  0.0  0.0  0.35  1.0
  Ir  Ir2  1  0.09  0.0  0.9  1.0
  Cl  Cl0  1  0.09  0.0  0.68  1.0
  Cl  Cl1  1  0.0  0.0  0.79  1.0

data_TiIrCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiIrCl2
_chemical_formula_sum   'Ti1 Ir1 Cl2'
_cell_volume   76.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ti  Ti0  1  0.0  0.0  0.35  1.0
  Ir  Ir1  1  0.09  0.0  0.9  1.0
  Cl  Cl2  1  0.0  0.0  0.79  1.0
  Cl  Cl3  1  0.09  0.0  0.68  1.0

Ti Ir Cl Cl