data_NaTiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   2.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiFe
_chemical_formula_sum   'Na1 Ti1 Fe1'
_cell_volume   45.94
_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
  Na  Na1  1  0.0  0.0  0.82  1.0
  Ti  Ti2  1  0.0  0.63  0.76  1.0
  Fe  Fe0  1  0.28  0.31  0.54  1.0

data_NaTiFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiFe
_chemical_formula_sum   'Na1 Ti1 Fe1'
_cell_volume   45.94
_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
  Na  Na0  1  0.82  0.0  0.0  1.0
  Ti  Ti1  1  0.76  0.0  0.63  1.0
  Fe  Fe2  1  0.54  0.28  0.31  1.0

Na Ti Fe
NaTiFe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaTiFe cluster. Na(1) is bonded in a 2-coordinate geometry to one Ti(1) and one Fe(1) atom. The Na(1)-Ti(1) bond length is 1.70 Å. The Na(1)-Fe(1) bond length is 1.53 Å. Ti(1) is bonded in a distorted single-bond geometry to one Na(1) atom. Fe(1) is bonded in a distorted single-bond geometry to one Na(1) atom.