data_LaTi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Cl
_chemical_formula_sum   'La1 Ti2 Cl1'
_cell_volume   87.11
_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
  La  La1  1  0.79  0.0  0.3  1.0
  Ti  Ti2  1  0.0  0.0  0.81  1.0
  Ti  Ti3  1  0.79  0.0  0.87  1.0
  Cl  Cl0  1  0.0  0.0  0.95  1.0

data_LaTi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Cl
_chemical_formula_sum   'La1 Ti2 Cl1'
_cell_volume   87.11
_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
  La  La0  1  0.79  0.0  0.3  1.0
  Ti  Ti1  1  0.0  0.0  0.81  1.0
  Ti  Ti2  1  0.79  0.0  0.87  1.0
  Cl  Cl3  1  0.0  0.0  0.95  1.0

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