data_TiGa2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.63
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   96.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Se
_chemical_formula_sum   'Ti1 Ga2 Se1'
_cell_volume   71.91
_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  0.28  0.0  0.22  1.0
  Ga  Ga0  1  0.34  0.82  0.06  1.0
  Ga  Ga1  1  0.48  0.0  0.23  1.0
  Se  Se2  1  0.99  0.82  0.27  1.0

data_TiGa2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.63
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   96.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Se
_chemical_formula_sum   'Ti1 Ga2 Se1'
_cell_volume   71.91
_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  0.28  0.0  0.22  1.0
  Ga  Ga1  1  0.34  0.82  0.06  1.0
  Ga  Ga2  1  0.48  0.0  0.23  1.0
  Se  Se3  1  0.99  0.82  0.27  1.0

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