data_TiGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Ir
_chemical_formula_sum   'Ti1 Ga2 Ir1'
_cell_volume   60.96
_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
  Ga  Ga0  1  0.35  0.92  0.47  1.0
  Ga  Ga1  1  0.35  0.08  0.47  1.0
  Ir  Ir2  1  0.7  0.0  0.0  1.0

data_TiGa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   109.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Ir
_chemical_formula_sum   'Ti1 Ga2 Ir1'
_cell_volume   60.96
_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
  Ga  Ga1  1  0.47  0.35  0.08  1.0
  Ga  Ga2  1  0.47  0.35  0.92  1.0
  Ir  Ir3  1  0.0  0.7  0.0  1.0

Ti Ga Ga Ir
Ti Ga Ga Ir 0 3 - o o 1 2 o + o 