data_LaTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.16
_cell_angle_alpha   101.86
_cell_angle_beta   101.86
_cell_angle_gamma   36.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiFe2
_chemical_formula_sum   'La1 Ti1 Fe2'
_cell_volume   70.39
_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  La2  1  0.15  0.0  0.62  1.0
  Ti  Ti3  1  0.42  0.0  0.72  1.0
  Fe  Fe0  1  0.08  0.0  0.96  1.0
  Fe  Fe1  1  0.7  0.0  0.29  1.0

data_LaTiFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.87
_cell_length_c   5.16
_cell_angle_alpha   101.86
_cell_angle_beta   90.0
_cell_angle_gamma   108.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTiFe2
_chemical_formula_sum   'La1 Ti1 Fe2'
_cell_volume   70.39
_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  0.85  0.38  1.0
  Ti  Ti1  1  0.0  0.58  0.28  1.0
  Fe  Fe2  1  0.0  0.3  0.71  1.0
  Fe  Fe3  1  0.0  0.92  0.04  1.0

La Ti Fe Fe
La Ti Fe Fe 0 1 o o o 0 2 o o o 0 3 - o o 0 3 o - o 1 3 o o + 1 3 o o o 2 3 o o + 2 3 - o + 3 3 + - o 
LaTiFe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LaTiFe2 cluster. La(1) is bonded in a 3-coordinate geometry to one Ti(1), one Fe(1), and one Fe(2) atom. The La(1)-Ti(1) bond length is 1.28 Å. The La(1)-Fe(1) bond length is 1.83 Å. The La(1)-Fe(2) bond length is 2.50 Å. Ti(1) is bonded in a single-bond geometry to one La(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one La(1) atom. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one La(1) atom.