data_Ti2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   133.96
_cell_angle_beta   130.14
_cell_angle_gamma   70.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiIr
_chemical_formula_sum   'Ti2 Si1 Ir1'
_cell_volume   59.06
_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  0.87  0.0  0.02  1.0
  Ti  Ti3  1  0.0  0.02  0.9  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.91  1.0

data_Ti2SiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.03
_cell_length_c   4.78
_cell_angle_alpha   114.93
_cell_angle_beta   113.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiIr
_chemical_formula_sum   'Ti2 Si1 Ir1'
_cell_volume   59.06
_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  0.1  0.12  0.12  1.0
  Ti  Ti1  1  0.85  0.98  0.85  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.09  0.09  0.09  1.0

Ti Ti Si Ir