data_Ti2InIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.47
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   98.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InIr
_chemical_formula_sum   'Ti2 In1 Ir1'
_cell_volume   69.16
_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  Ti2  1  0.3  0.0  0.96  1.0
  Ti  Ti3  1  0.09  0.24  0.33  1.0
  In  In0  1  0.72  0.0  0.47  1.0
  Ir  Ir1  1  0.48  0.24  0.23  1.0

data_Ti2InIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.47
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   98.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InIr
_chemical_formula_sum   'Ti2 In1 Ir1'
_cell_volume   69.16
_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  Ti0  1  0.09  0.24  0.33  1.0
  Ti  Ti1  1  0.3  0.0  0.96  1.0
  In  In2  1  0.72  0.0  0.47  1.0
  Ir  Ir3  1  0.48  0.24  0.23  1.0

Ti Ti In Ir
Ti Ti In Ir 0 3 o o + 1 3 o o o 1 2 - o o 2 3 o o o 