data_TiCrBi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrBi4
_chemical_formula_sum   'Ti1 Cr1 Bi4'
_cell_volume   187.14
_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
  Cr  Cr4  1  0.81  0.81  0.81  1.0
  Bi  Bi0  1  0.68  0.68  0.4  1.0
  Bi  Bi1  1  0.68  0.4  0.68  1.0
  Bi  Bi2  1  0.4  0.68  0.68  1.0
  Bi  Bi3  1  0.4  0.4  0.4  1.0

data_TiCrBi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   15.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiCrBi4
_chemical_formula_sum   'Ti3 Cr3 Bi12'
_cell_volume   561.41
_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
  Cr  Cr1  3  0.0  0.0  0.19  1.0
  Bi  Bi2  9  0.18  0.09  0.42  1.0
  Bi  Bi3  3  0.0  0.0  0.6  1.0

Ti Cr Bi Bi Bi Bi
Ti Cr Bi Bi Bi Bi 0 1 - - - 0 2 - - o 0 3 - o - 0 4 o - - 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 1 2 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 4 5 o o o 
TiCrBi4 is alpha Pu-derived structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 4-coordinate geometry to one Cr(1), three equivalent Bi(1), and three equivalent Bi(2) atoms. The Ti(1)-Cr(1) bond length is 2.99 Å. All Ti(1)-Bi(1) bond lengths are 2.99 Å. All Ti(1)-Bi(2) bond lengths are 3.87 Å. Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Bi(1) atoms. All Cr(1)-Bi(1) bond lengths are 3.20 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(2) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Bi(1) atoms. All Bi(2)-Bi(1) bond lengths are 3.01 Å. In the second Bi site, Bi(1) is bonded in a 4-coordinate geometry to one Ti(1), one Cr(1), one Bi(2), and two equivalent Bi(1) atoms. Both Bi(1)-Bi(1) bond lengths are 1.74 Å.