data_TiFeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.67
_cell_angle_alpha   99.97
_cell_angle_beta   99.97
_cell_angle_gamma   34.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeIr2
_chemical_formula_sum   'Ti1 Fe1 Ir2'
_cell_volume   55.85
_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  0.0  1.0
  Fe  Fe0  1  0.99  0.0  0.29  1.0
  Ir  Ir1  1  0.55  0.0  0.38  1.0
  Ir  Ir2  1  0.44  0.0  0.2  1.0

data_TiFeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.63
_cell_length_c   4.67
_cell_angle_alpha   99.97
_cell_angle_beta   90.0
_cell_angle_gamma   107.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeIr2
_chemical_formula_sum   'Ti1 Fe1 Ir2'
_cell_volume   55.85
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.01  0.71  1.0
  Ir  Ir2  1  0.0  0.45  0.62  1.0
  Ir  Ir3  1  0.0  0.56  0.8  1.0

Ti Fe Ir Ir
Ti Fe Ir Ir 0 1 - o o 2 3 o o o 