data_TiFe3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe3Ge
_chemical_formula_sum   'Ti1 Fe3 Ge1'
_cell_volume   74.59
_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
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.1  0.0  0.1  1.0
  Fe  Fe2  1  0.1  0.1  0.0  1.0
  Fe  Fe3  1  0.0  0.1  0.1  1.0
  Ge  Ge0  1  0.1  0.1  0.1  1.0

data_TiFe3Ge
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiFe3Ge
_chemical_formula_sum   'Ti3 Fe9 Ge3'
_cell_volume   223.78
_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
  Ti  Ti0  3  0.0  0.0  0.0  1.0
  Fe  Fe1  9  0.03  0.07  0.07  1.0
  Ge  Ge2  3  0.0  0.0  0.1  1.0

Ti Fe Fe Fe Ge
Ti Fe Fe Fe Ge 0 3 o o o 0 2 o o o 0 1 o o o 1 4 o o o 2 4 o o o 3 4 o o o 
TiFe3Ge is alpha Po structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three TiFe3Ge clusters. Ti(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. All Ti(1)-Fe(1) bond lengths are 0.62 Å. Fe(1) is bonded in a distorted L-shaped geometry to one Ti(1) and one Ge(1) atom. The Fe(1)-Ge(1) bond length is 0.44 Å. Ge(1) is bonded in a distorted T-shaped geometry to three equivalent Fe(1) atoms.