data_TiGa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.89
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Os
_chemical_formula_sum   'Ti1 Ga2 Os1'
_cell_volume   60.21
_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  0.45  0.94  0.38  1.0
  Ga  Ga1  1  0.45  0.94  0.95  1.0
  Os  Os2  1  0.0  0.0  0.67  1.0

data_TiGa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.89
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Os
_chemical_formula_sum   'Ti1 Ga2 Os1'
_cell_volume   60.21
_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  0.45  0.94  0.38  1.0
  Ga  Ga2  1  0.45  0.94  0.95  1.0
  Os  Os3  1  0.0  0.0  0.67  1.0

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