data_TaTiReBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiReBi
_chemical_formula_sum   'Ta1 Ti1 Re1 Bi1'
_cell_volume   72.54
_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  Ta3  1  0.66  0.66  0.66  1.0
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.97  0.97  0.97  1.0
  Bi  Bi2  1  0.31  0.31  0.31  1.0

data_TaTiReBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   11.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTiReBi
_chemical_formula_sum   'Ta3 Ti3 Re3 Bi3'
_cell_volume   217.63
_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  0.34  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Re  Re2  3  0.0  0.0  0.03  1.0
  Bi  Bi3  3  0.0  0.0  0.69  1.0

Ta Ti Re Bi
Ta Ti Re Bi 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o + + 0 1 + o + 0 1 + + o 0 2 - o o 0 2 o - o 0 2 o o - 1 2 - - - 1 3 o o - 1 3 o - o 1 3 - o o 2 3 + + o 2 3 + o + 2 3 o + + 
TiTaReBi crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to one Re(1) and four equivalent Bi(1) atoms. The Ti(1)-Re(1) bond length is 0.40 Å. There are three shorter (2.72 Å) and one longer (3.56 Å) Ti(1)-Bi(1) bond length. Ta(1) is bonded in a 3-coordinate geometry to three equivalent Bi(1) atoms. All Ta(1)-Bi(1) bond lengths are 2.71 Å. Re(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Bi(1) atoms. All Re(1)-Bi(1) bond lengths are 2.71 Å. Bi(1) is bonded in a 10-coordinate geometry to four equivalent Ti(1), three equivalent Ta(1), and three equivalent Re(1) atoms.