data_La2TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   3.67
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   98.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiFe
_chemical_formula_sum   'La2 Ti1 Fe1'
_cell_volume   95.3
_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  0.79  0.84  0.22  1.0
  La  La2  1  0.68  0.84  0.06  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.46  0.0  0.64  1.0

data_La2TiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.67
_cell_length_c   7.37
_cell_angle_alpha   90.0
_cell_angle_beta   98.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2TiFe
_chemical_formula_sum   'La2 Ti1 Fe1'
_cell_volume   95.3
_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  0.68  0.84  0.06  1.0
  La  La1  1  0.79  0.84  0.22  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.46  0.0  0.64  1.0

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