data_Sn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2Bi
_chemical_formula_sum   'Sn2 Bi1'
_cell_volume   105.9
_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  Sn1  1  0.63  0.63  0.63  1.0
  Sn  Sn2  1  0.88  0.88  0.88  1.0
  Bi  Bi0  1  0.0  0.0  0.0  1.0

data_Sn2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   13.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sn2Bi
_chemical_formula_sum   'Sn6 Bi3'
_cell_volume   317.71
_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  0.12  1.0
  Sn  Sn1  3  0.0  0.0  0.37  1.0
  Bi  Bi2  3  0.0  0.0  0.0  1.0

Sn Sn Bi
Sn2Bi crystallizes in the trigonal R3m space group. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to four equivalent Sn(2) and three equivalent Bi(1) atoms. There is one shorter (3.19 Å) and three longer (3.27 Å) Sn(1)-Sn(2) bond lengths. All Sn(1)-Bi(1) bond lengths are 3.10 Å. In the second Sn site, Sn(2) is bonded in a single-bond geometry to four equivalent Sn(1) and one Bi(1) atom. The Sn(2)-Bi(1) bond length is 1.59 Å. Bi(1) is bonded in a single-bond geometry to one Sn(2) and three equivalent Sn(1) atoms.