data_LaTi2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.61
_cell_angle_alpha   100.27
_cell_angle_beta   100.27
_cell_angle_gamma   34.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Al
_chemical_formula_sum   'La1 Ti2 Al1'
_cell_volume   83.28
_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  0.41  0.0  0.75  1.0
  Ti  Ti2  1  0.0  0.0  0.12  1.0
  Ti  Ti3  1  0.81  0.0  0.39  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_LaTi2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   5.16
_cell_length_c   5.61
_cell_angle_alpha   100.27
_cell_angle_beta   90.0
_cell_angle_gamma   107.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Al
_chemical_formula_sum   'La1 Ti2 Al1'
_cell_volume   83.28
_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  0.0  0.59  0.25  1.0
  Ti  Ti1  1  0.0  0.19  0.61  1.0
  Ti  Ti2  1  0.0  1.0  0.88  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

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