data_TiBi4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBi4Os
_chemical_formula_sum   'Ti1 Bi4 Os1'
_cell_volume   167.16
_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
  Bi  Bi0  1  0.46  0.46  0.28  1.0
  Bi  Bi1  1  0.46  0.28  0.46  1.0
  Bi  Bi2  1  0.28  0.46  0.46  1.0
  Bi  Bi3  1  0.28  0.28  0.28  1.0
  Os  Os4  1  0.56  0.56  0.56  1.0

data_TiBi4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   15.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiBi4Os
_chemical_formula_sum   'Ti3 Bi12 Os3'
_cell_volume   501.49
_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
  Bi  Bi1  9  0.12  0.06  0.6  1.0
  Bi  Bi2  3  0.0  0.0  0.72  1.0
  Os  Os3  3  0.0  0.0  0.44  1.0

Ti Bi Bi Bi Bi Os
Ti Bi Bi Bi Bi Os 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - o o 0 4 o - o 0 4 o o - 0 2 - o o 0 2 o o - 0 1 - o o 0 1 o - o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 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 
TiOsBi4 crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 9-coordinate geometry to three equivalent Bi(2) and six equivalent Bi(1) atoms. All Ti(1)-Bi(2) bond lengths are 3.66 Å. All Ti(1)-Bi(1) bond lengths are 3.46 Å. Os(1) is bonded in a 3-coordinate geometry to three equivalent Bi(1) and three equivalent Bi(2) atoms. All Os(1)-Bi(1) bond lengths are 2.44 Å. All Os(1)-Bi(2) bond lengths are 3.67 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 2-coordinate geometry to two equivalent Ti(1), one Os(1), one Bi(2), and two equivalent Bi(1) atoms. The Bi(1)-Bi(2) bond length is 1.98 Å. Both Bi(1)-Bi(1) bond lengths are 1.14 Å. In the second Bi site, Bi(2) is bonded in a 9-coordinate geometry to three equivalent Ti(1), three equivalent Os(1), and three equivalent Bi(1) atoms.