data_TiGaSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   34.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaSn2
_chemical_formula_sum   'Ti1 Ga1 Sn2'
_cell_volume   84.44
_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  0.28  1.0
  Ga  Ga0  1  0.32  0.0  0.86  1.0
  Sn  Sn1  1  0.0  0.0  0.35  1.0
  Sn  Sn2  1  0.32  0.0  0.79  1.0

data_TiGaSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.63
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaSn2
_chemical_formula_sum   'Ti1 Ga1 Sn2'
_cell_volume   84.44
_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  0.72  0.0  0.72  1.0
  Ga  Ga1  1  0.14  0.32  0.14  1.0
  Sn  Sn2  1  0.21  0.32  0.21  1.0
  Sn  Sn3  1  0.65  0.0  0.65  1.0

Ti Ga Sn Sn
Ti Ga Sn Sn 0 2 o o o 1 3 o o o 