data_SnBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBiB2
_chemical_formula_sum   'Sn1 Bi1 B2'
_cell_volume   70.29
_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
  Sn  Sn3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.28  0.28  0.28  1.0
  B  B0  1  0.91  0.91  0.91  1.0
  B  B1  1  0.64  0.64  0.64  1.0

data_SnBiB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   11.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnBiB2
_chemical_formula_sum   'Sn3 Bi3 B6'
_cell_volume   210.86
_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
  Sn  Sn0  3  0.0  0.0  0.0  1.0
  Bi  Bi1  3  0.0  0.0  0.72  1.0
  B  B2  3  0.0  0.0  0.09  1.0
  B  B3  3  0.0  0.0  0.36  1.0

Sn Bi B B
Sn Bi B B 0 2 - - - 0 1 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 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 + 2 3 o o o 
B2SnBi crystallizes in the trigonal R3m space group. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Sn(1) and three equivalent Bi(1) atoms. The B(1)-Sn(1) bond length is 0.98 Å. All B(1)-Bi(1) bond lengths are 2.69 Å. In the second B site, B(2) is bonded in a hexagonal planar geometry to three equivalent Sn(1) and three equivalent Bi(1) atoms. All B(2)-Sn(1) bond lengths are 2.69 Å. All B(2)-Bi(1) bond lengths are 2.69 Å. Sn(1) is bonded in a single-bond geometry to one B(1), three equivalent B(2), and four equivalent Bi(1) atoms. There are three shorter (2.75 Å) and one longer (3.13 Å) Sn(1)-Bi(1) bond length. Bi(1) is bonded in a distorted q6 geometry to three equivalent B(1), three equivalent B(2), and four equivalent Sn(1) atoms.