data_TiSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.09
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   98.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2Ir
_chemical_formula_sum   'Ti1 Sn2 Ir1'
_cell_volume   77.99
_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  0.89  0.0  0.99  1.0
  Sn  Sn1  1  0.16  0.0  0.73  1.0
  Sn  Sn2  1  0.48  0.05  0.7  1.0
  Ir  Ir0  1  0.58  0.05  0.46  1.0

data_TiSn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.09
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   98.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2Ir
_chemical_formula_sum   'Ti1 Sn2 Ir1'
_cell_volume   77.99
_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  0.89  0.0  0.99  1.0
  Sn  Sn1  1  0.16  0.0  0.73  1.0
  Sn  Sn2  1  0.48  0.05  0.7  1.0
  Ir  Ir3  1  0.58  0.05  0.46  1.0

Ti Sn Sn Ir