data_LaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi
_chemical_formula_sum   'La4 Ti4'
_cell_volume   204.48
_cell_formula_units_Z   4
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  0.47  0.47  0.47  1.0
  La  La1  1  0.48  0.42  0.42  1.0
  La  La2  1  0.42  0.42  0.48  1.0
  La  La3  1  0.42  0.48  0.42  1.0
  Ti  Ti4  1  0.6  0.6  0.6  1.0
  Ti  Ti5  1  0.34  0.29  0.55  1.0
  Ti  Ti6  1  0.29  0.55  0.34  1.0
  Ti  Ti7  1  0.55  0.34  0.29  1.0

data_LaTi
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   10.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   LaTi
_chemical_formula_sum   'La12 Ti12'
_cell_volume   613.45
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.04  0.02  0.44  1.0
  La  La1  3  0.0  0.0  0.47  1.0
  Ti  Ti2  9  0.16  0.1  0.39  1.0
  Ti  Ti3  3  0.0  0.0  0.6  1.0

La La La La Ti Ti Ti Ti
La La La La Ti Ti Ti Ti 0 2 o o o 0 3 o o o 0 1 o o o 0 4 o o o 1 2 o o o 1 3 o o o 1 4 o o o 1 7 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 6 o o o 