data_LaTi2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.71
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Fe
_chemical_formula_sum   'La1 Ti2 Fe1'
_cell_volume   72.18
_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  0.0  0.35  0.37  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.62  0.0  0.37  1.0
  Fe  Fe0  1  0.62  0.35  0.0  1.0

data_LaTi2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.71
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Fe
_chemical_formula_sum   'La1 Ti2 Fe1'
_cell_volume   72.18
_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  0.35  0.37  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.62  0.0  0.37  1.0
  Fe  Fe3  1  0.62  0.35  -0.0  1.0

La Ti Ti Fe
La Ti Ti Fe 0 2 - o o 0 3 - o o 0 1 o o o 1 3 - o o 1 2 - o o 2 3 o o o 