data_La4Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62
_cell_length_b   9.62
_cell_length_c   9.62
_cell_angle_alpha   153.52
_cell_angle_beta   153.52
_cell_angle_gamma   37.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Ti
_chemical_formula_sum   'La4 Ti1'
_cell_volume   176.69
_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  0.2  0.0  0.55  1.0
  La  La1  1  0.0  0.0  0.56  1.0
  La  La2  1  0.0  0.0  0.65  1.0
  La  La3  1  0.0  0.2  0.55  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0

data_La4Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   108.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La4Ti
_chemical_formula_sum   'La8 Ti2'
_cell_volume   353.38
_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
  La  La0  4  0.45  0.1  0.35  1.0
  La  La1  2  0.06  0.5  0.56  1.0
  La  La2  2  0.15  0.5  0.65  1.0
  Ti  Ti3  2  0.0  0.0  0.0  1.0

La La La La Ti
La La La La Ti 0 3 o o o 0 4 + o + 0 4 o o o 1 2 o o o 1 4 o o + 2 4 o o + 3 4 o o o 3 4 o + + 4 4 + o + 4 4 o + + 