data_Ti3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Fe
_chemical_formula_sum   'Ti6 Fe2'
_cell_volume   118.79
_cell_formula_units_Z   2
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
  Ti  Ti2  1  0.46  0.69  0.0  1.0
  Ti  Ti3  1  0.46  0.23  0.0  1.0
  Ti  Ti4  1  0.69  0.0  0.46  1.0
  Ti  Ti5  1  0.0  0.46  0.69  1.0
  Ti  Ti6  1  0.0  0.46  0.23  1.0
  Ti  Ti7  1  0.23  0.0  0.46  1.0
  Fe  Fe0  1  0.46  0.46  0.46  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_Ti3Fe
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Ti3Fe
_chemical_formula_sum   'Ti18 Fe6'
_cell_volume   356.37
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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
  Ti  Ti0  9  0.08  0.38  0.38  1.0
  Ti  Ti1  9  0.1  0.67  0.9  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Fe  Fe3  3  0.0  0.0  0.46  1.0

Ti Ti Ti Ti Ti Ti Fe Fe
Ti3Fe is beta Plutonium-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 14-coordinate geometry to four equivalent Ti(1), six equivalent Ti(2), two equivalent Fe(1), and two equivalent Fe(2) atoms. There are two shorter (2.95 Å) and two longer (3.28 Å) Ti(1)-Ti(1) bond lengths. There are a spread of Ti(1)-Ti(2) bond distances ranging from 2.25-3.28 Å. There is one shorter (2.52 Å) and one longer (2.89 Å) Ti(1)-Fe(1) bond length. There is one shorter (2.73 Å) and one longer (3.08 Å) Ti(1)-Fe(2) bond length. In the second Ti site, Ti(2) is bonded in a 14-coordinate geometry to four equivalent Ti(2), six equivalent Ti(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. There are two shorter (2.76 Å) and two longer (3.10 Å) Ti(2)-Ti(2) bond lengths. There is one shorter (2.52 Å) and one longer (2.89 Å) Ti(2)-Fe(1) bond length. There is one shorter (2.52 Å) and one longer (2.89 Å) Ti(2)-Fe(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of distorted edge and face-sharing FeTi12 cuboctahedra. In the second Fe site, Fe(2) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of distorted edge and face-sharing FeTi12 cuboctahedra.