data_Ti2GaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   152.15
_cell_angle_beta   144.0
_cell_angle_gamma   46.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaCl
_chemical_formula_sum   'Ti2 Ga1 Cl1'
_cell_volume   68.36
_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  0.59  1.0
  Ti  Ti3  1  0.52  0.0  0.3  1.0
  Ga  Ga1  1  0.0  0.95  0.38  1.0
  Cl  Cl0  1  0.0  0.0  0.32  1.0

data_Ti2GaCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.89
_cell_length_c   6.3
_cell_angle_alpha   108.0
_cell_angle_beta   103.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaCl
_chemical_formula_sum   'Ti2 Ga1 Cl1'
_cell_volume   68.36
_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  0.21  0.7  0.21  1.0
  Ti  Ti1  1  0.41  0.41  0.41  1.0
  Ga  Ga2  1  0.62  0.56  0.56  1.0
  Cl  Cl3  1  0.68  0.68  0.68  1.0

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