data_LaTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi3
_chemical_formula_sum   'La2 Ti6'
_cell_volume   173.72
_cell_formula_units_Z   2
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  0.19  0.84  0.7  1.0
  La  La1  1  0.0  0.68  0.23  1.0
  Ti  Ti2  1  0.0  0.6  0.7  1.0
  Ti  Ti3  1  0.19  0.73  0.7  1.0
  Ti  Ti4  1  0.81  0.73  0.7  1.0
  Ti  Ti5  1  0.38  0.8  0.23  1.0
  Ti  Ti6  1  1.0  0.8  0.23  1.0
  Ti  Ti7  1  0.19  0.93  0.23  1.0

data_LaTi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.93
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LaTi3
_chemical_formula_sum   'La2 Ti6'
_cell_volume   173.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.23  0.09  0.58  1.0
  Ti  Ti1  2  0.23  0.1  0.46  1.0
  Ti  Ti2  2  0.23  0.71  0.46  1.0
  Ti  Ti3  2  0.23  0.91  0.33  1.0

La La Ti Ti Ti Ti Ti Ti