data_TiNb3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb3Pt
_chemical_formula_sum   'Ti1 Nb3 Pt1'
_cell_volume   116.58
_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  Ti4  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.44  0.0  0.44  1.0
  Nb  Nb1  1  0.44  0.44  0.0  1.0
  Nb  Nb2  1  0.0  0.44  0.44  1.0
  Pt  Pt3  1  0.44  0.44  0.44  1.0

data_TiNb3Pt
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiNb3Pt
_chemical_formula_sum   'Ti3 Nb9 Pt3'
_cell_volume   349.75
_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  0.04  0.52  0.96  1.0
  Pt  Pt2  3  0.0  0.0  0.44  1.0

Ti Nb Nb Nb Pt
Ti Nb Nb Nb Pt 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 3 o - - 0 3 o - o 0 3 o o - 0 3 o o o 0 4 o o o 1 4 o o o 2 4 o o o 3 4 o o o 
TiNb3Pt crystallizes in the trigonal R3m space group. Ti(1) is bonded to twelve equivalent Nb(1) atoms to form distorted TiNb12 cuboctahedra that share corners with twelve equivalent Ti(1)Nb12 cuboctahedra, faces with six equivalent Ti(1)Nb12 cuboctahedra, and faces with eight equivalent Pt(1)Nb6 octahedra. There are a spread of Ti(1)-Nb(1) bond distances ranging from 3.06-3.85 Å. Nb(1) is bonded in a distorted linear geometry to four equivalent Ti(1) and two equivalent Pt(1) atoms. There is one shorter (2.16 Å) and one longer (2.72 Å) Nb(1)-Pt(1) bond length. Pt(1) is bonded to six equivalent Nb(1) atoms to form PtNb6 octahedra that share corners with six equivalent Pt(1)Nb6 octahedra and faces with eight equivalent Ti(1)Nb12 cuboctahedra. The corner-sharing octahedra are not tilted.