data_TaTi4Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi4Fe
_chemical_formula_sum   'Ta1 Ti4 Fe1'
_cell_volume   96.09
_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
  Ta  Ta1  1  0.45  0.45  0.45  1.0
  Ti  Ti2  1  0.54  0.73  0.54  1.0
  Ti  Ti3  1  0.73  0.54  0.54  1.0
  Ti  Ti4  1  0.73  0.73  0.73  1.0
  Ti  Ti5  1  0.54  0.54  0.73  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_TaTi4Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTi4Fe
_chemical_formula_sum   'Ta3 Ti12 Fe3'
_cell_volume   288.26
_cell_formula_units_Z   3
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+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
  Ta  Ta0  3  0.0  0.0  0.55  1.0
  Ti  Ti1  9  0.06  0.13  0.4  1.0
  Ti  Ti2  3  0.0  0.0  0.27  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Ta Ti Ti Ti Ti Fe
Ti4TaFe crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ta(1), and two equivalent Fe(1) atoms. The Ti(1)-Ti(2) bond length is 1.69 Å. Both Ti(1)-Ti(1) bond lengths are 0.98 Å. There is one shorter (1.98 Å) and one longer (3.33 Å) Ti(1)-Ta(1) bond length. Both Ti(1)-Fe(1) bond lengths are 2.84 Å. In the second Ti site, Ti(2) is bonded in a 10-coordinate geometry to three equivalent Ti(1), three equivalent Ta(1), and four equivalent Fe(1) atoms. All Ti(2)-Ta(1) bond lengths are 3.05 Å. There are three shorter (3.07 Å) and one longer (3.39 Å) Ti(2)-Fe(1) bond length. Ta(1) is bonded in a 12-coordinate geometry to three equivalent Ti(2), six equivalent Ti(1), and three equivalent Fe(1) atoms. All Ta(1)-Fe(1) bond lengths are 3.33 Å. Fe(1) is bonded in a 13-coordinate geometry to four equivalent Ti(2), six equivalent Ti(1), and three equivalent Ta(1) atoms.