data_ZrTiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTiBi2
_chemical_formula_sum   'Zr1 Ti1 Bi2'
_cell_volume   93.38
_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
  Zr  Zr3  1  0.6  0.6  0.6  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.8  0.8  0.8  1.0
  Bi  Bi1  1  0.4  0.4  0.4  1.0

data_ZrTiBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTiBi2
_chemical_formula_sum   'Zr3 Ti3 Bi6'
_cell_volume   280.15
_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
  Zr  Zr0  3  0.0  0.0  0.4  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Bi  Bi2  3  0.0  0.0  0.2  1.0
  Bi  Bi3  3  0.0  0.0  0.6  1.0

Zr Ti Bi Bi
Zr Ti Bi Bi 0 3 o o o 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 o 1 2 - - - 1 2 - - o 1 2 o - - 1 2 - o - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o + 2 3 o + o 2 3 + o o 
ZrTiBi2 crystallizes in the trigonal R3m space group. Zr(1) is bonded in a distorted linear geometry to three equivalent Ti(1), one Bi(1), and one Bi(2) atom. All Zr(1)-Ti(1) bond lengths are 3.05 Å. The Zr(1)-Bi(1) bond length is 2.49 Å. The Zr(1)-Bi(2) bond length is 2.49 Å. Ti(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), three equivalent Bi(2), and four equivalent Bi(1) atoms. All Ti(1)-Bi(2) bond lengths are 3.06 Å. There is one shorter (2.49 Å) and three longer (3.38 Å) Ti(1)-Bi(1) bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a linear geometry to one Zr(1) and four equivalent Ti(1) atoms. In the second Bi site, Bi(2) is bonded in a 1-coordinate geometry to one Zr(1) and three equivalent Ti(1) atoms.