data_TiFe4Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFe4Te
_chemical_formula_sum   'Ti1 Fe4 Te1'
_cell_volume   83.58
_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  Ti5  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.34  0.34  0.6  1.0
  Fe  Fe1  1  0.34  0.6  0.34  1.0
  Fe  Fe2  1  0.6  0.34  0.34  1.0
  Fe  Fe3  1  0.6  0.6  0.6  1.0
  Te  Te4  1  0.21  0.21  0.21  1.0

data_TiFe4Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiFe4Te
_chemical_formula_sum   'Ti3 Fe12 Te3'
_cell_volume   250.73
_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  0.08  0.17  0.57  1.0
  Fe  Fe2  3  0.0  0.0  0.4  1.0
  Te  Te3  3  0.0  0.0  0.79  1.0

Ti Fe Fe Fe Fe Te
Ti Fe Fe Fe Fe Te 0 3 - o o 0 2 o - o 0 1 o o - 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o o 3 4 o o o 3 5 + o o 3 5 o o o 4 5 + o o 4 5 o + o 4 5 o o + 
TiFe4Te crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 10-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and four equivalent Te(1) atoms. All Ti(1)-Fe(1) bond lengths are 2.40 Å. All Ti(1)-Fe(2) bond lengths are 2.96 Å. There is one shorter (2.47 Å) and three longer (3.22 Å) Ti(1)-Te(1) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Ti(1), one Fe(2), two equivalent Fe(1), and two equivalent Te(1) atoms. The Fe(1)-Fe(2) bond length is 2.15 Å. Both Fe(1)-Fe(1) bond lengths are 1.24 Å. There is one shorter (2.50 Å) and one longer (2.77 Å) Fe(1)-Te(1) bond length. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Fe(1), and three equivalent Te(1) atoms. All Fe(2)-Te(1) bond lengths are 2.92 Å. Te(1) is bonded in a 13-coordinate geometry to four equivalent Ti(1), three equivalent Fe(2), and six equivalent Fe(1) atoms.