data_TiIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   3.31
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Ir
_chemical_formula_sum   'Ti1 In2 Ir1'
_cell_volume   80.04
_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  0.69  1.0
  In  In0  1  0.49  0.65  0.78  1.0
  In  In1  1  0.0  0.0  0.4  1.0
  Ir  Ir2  1  0.49  0.65  0.36  1.0

data_TiIn2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.31
_cell_length_b   2.99
_cell_length_c   8.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiIn2Ir
_chemical_formula_sum   'Ti1 In2 Ir1'
_cell_volume   80.04
_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  0.69  1.0
  In  In1  1  0.0  0.0  0.4  1.0
  In  In2  1  0.65  0.5  0.78  1.0
  Ir  Ir3  1  0.65  0.5  0.36  1.0

Ti In In Ir