data_Ti2GaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   8.54
_cell_length_c   8.54
_cell_angle_alpha   20.26
_cell_angle_beta   20.26
_cell_angle_gamma   20.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaCl
_chemical_formula_sum   'Ti2 Ga1 Cl1'
_cell_volume   65.4
_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  0.0  0.0  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.39  1.0
  Ga  Ga1  1  0.0  0.0  0.55  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2GaCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   3.0
_cell_length_c   8.54
_cell_angle_alpha   90.0
_cell_angle_beta   101.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2GaCl
_chemical_formula_sum   'Ti4 Ga2 Cl2'
_cell_volume   130.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.29  1.0
  Ti  Ti1  2  0.0  0.0  0.61  1.0
  Ga  Ga2  2  0.0  0.0  0.45  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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