data_Cr4SiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr4SiBi
_chemical_formula_sum   'Cr4 Si1 Bi1'
_cell_volume   85.7
_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
  Cr  Cr1  1  0.61  0.61  0.38  1.0
  Cr  Cr2  1  0.61  0.38  0.61  1.0
  Cr  Cr3  1  0.38  0.61  0.61  1.0
  Cr  Cr4  1  0.38  0.38  0.38  1.0
  Si  Si5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.75  0.75  0.75  1.0

data_Cr4SiBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   12.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr4SiBi
_chemical_formula_sum   'Cr12 Si3 Bi3'
_cell_volume   257.09
_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
  Cr  Cr0  9  0.15  0.08  0.46  1.0
  Cr  Cr1  3  0.0  0.0  0.62  1.0
  Si  Si2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.25  1.0

Cr Cr Cr Cr Si Bi
Cr Cr Cr Cr Si Bi 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + + o 0 5 o o o 0 5 o o - 1 2 o o o 1 3 o o o 1 4 + o + 1 5 o o o 1 5 o - o 2 3 o o o 2 4 o + + 2 5 o o o 2 5 - o o 3 4 + o o 3 4 o + o 3 4 o o + 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - - 4 5 - - o 4 5 - o - 4 5 o - - 
Cr4SiBi crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one Cr(2), two equivalent Cr(1), one Si(1), and two equivalent Bi(1) atoms. The Cr(1)-Cr(2) bond length is 1.98 Å. Both Cr(1)-Cr(1) bond lengths are 1.14 Å. The Cr(1)-Si(1) bond length is 2.70 Å. Both Cr(1)-Bi(1) bond lengths are 2.65 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Si(1), and three equivalent Bi(1) atoms. All Cr(2)-Si(1) bond lengths are 2.92 Å. All Cr(2)-Bi(1) bond lengths are 2.88 Å. Si(1) is bonded in a 10-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and four equivalent Bi(1) atoms. All Si(1)-Bi(1) bond lengths are 3.03 Å. Bi(1) is bonded in a 13-coordinate geometry to three equivalent Cr(2), six equivalent Cr(1), and four equivalent Si(1) atoms.