data_Ti2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.36
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuIr
_chemical_formula_sum   'Ti2 Cu1 Ir1'
_cell_volume   59.37
_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  0.0  0.0  0.66  1.0
  Ti  Ti3  1  0.52  0.68  0.59  1.0
  Cu  Cu0  1  0.0  0.0  0.88  1.0
  Ir  Ir1  1  0.52  0.68  0.35  1.0

data_Ti2CuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.36
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuIr
_chemical_formula_sum   'Ti2 Cu1 Ir1'
_cell_volume   59.37
_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  0.66  1.0
  Ti  Ti1  1  0.52  0.68  0.59  1.0
  Cu  Cu2  1  0.0  0.0  0.88  1.0
  Ir  Ir3  1  0.52  0.68  0.35  1.0

Ti Ti Cu Ir
Ti Ti Cu Ir 0 2 o o o 1 3 o o o 