data_TiNb4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb4Sn
_chemical_formula_sum   'Ti1 Nb4 Sn1'
_cell_volume   115.1
_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
  Nb  Nb0  1  0.83  0.83  0.89  1.0
  Nb  Nb1  1  0.83  0.89  0.83  1.0
  Nb  Nb2  1  0.89  0.83  0.83  1.0
  Nb  Nb3  1  0.89  0.89  0.89  1.0
  Sn  Sn4  1  0.79  0.79  0.79  1.0

data_TiNb4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   13.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiNb4Sn
_chemical_formula_sum   'Ti3 Nb12 Sn3'
_cell_volume   345.31
_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
  Nb  Nb1  9  0.02  0.04  0.15  1.0
  Nb  Nb2  3  0.0  0.0  0.11  1.0
  Sn  Sn3  3  0.0  0.0  0.21  1.0

Ti Nb Nb Nb Nb Sn
Ti Nb Nb Nb Nb Sn 0 4 - - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
TiNb4Sn crystallizes in the trigonal R3m space group. Ti(1) is bonded in a distorted single-bond geometry to one Nb(2) and three equivalent Sn(1) atoms. The Ti(1)-Nb(2) bond length is 1.43 Å. All Ti(1)-Sn(1) bond lengths are 3.57 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 2-coordinate geometry to one Nb(2), two equivalent Nb(1), and one Sn(1) atom. The Nb(1)-Nb(2) bond length is 0.61 Å. Both Nb(1)-Nb(1) bond lengths are 0.35 Å. The Nb(1)-Sn(1) bond length is 0.81 Å. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Nb(1) atoms. Sn(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Nb(1) atoms.