data_Ti2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.56
_cell_angle_alpha   102.01
_cell_angle_beta   102.01
_cell_angle_gamma   35.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuIr
_chemical_formula_sum   'Ti2 Cu1 Ir1'
_cell_volume   59.49
_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  0.13  0.0  0.33  1.0
  Ti  Ti3  1  0.65  0.0  0.25  1.0
  Cu  Cu0  1  0.14  0.0  0.16  1.0
  Ir  Ir1  1  0.49  0.0  0.38  1.0

data_Ti2CuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.56
_cell_length_c   4.81
_cell_angle_alpha   102.01
_cell_angle_beta   107.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuIr
_chemical_formula_sum   'Ti2 Cu1 Ir1'
_cell_volume   59.49
_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  0.25  0.65  1.0
  Ti  Ti1  1  0.0  0.33  0.13  1.0
  Cu  Cu2  1  0.0  0.16  0.14  1.0
  Ir  Ir3  1  0.0  0.38  0.49  1.0

Ti Ti Cu Ir