data_TiIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   134.18
_cell_angle_beta   134.18
_cell_angle_gamma   66.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Cl
_chemical_formula_sum   'Ti1 Ir2 Cl1'
_cell_volume   62.21
_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  0.15  1.0
  Ir  Ir1  1  0.94  0.0  0.08  1.0
  Ir  Ir2  1  0.0  0.94  0.08  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TiIr2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   123.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIr2Cl
_chemical_formula_sum   'Ti2 Ir4 Cl2'
_cell_volume   124.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.35  0.5  0.85  1.0
  Ir  Ir1  4  0.39  0.47  0.86  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Ti Ir Ir Cl