data_SnAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAuBr2
_chemical_formula_sum   'Sn1 Au1 Br2'
_cell_volume   100.28
_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  0.69  0.69  0.69  1.0
  Au  Au0  1  0.53  0.53  0.53  1.0
  Br  Br1  1  0.84  0.84  0.84  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_SnAuBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnAuBr2
_chemical_formula_sum   'Sn3 Au3 Br6'
_cell_volume   300.83
_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  0.31  1.0
  Au  Au1  3  0.0  0.0  0.47  1.0
  Br  Br2  3  0.0  0.0  -0.0  1.0
  Br  Br3  3  0.0  0.0  0.16  1.0

Sn Au Br Br
Sn Au Br Br 0 1 o o o 0 2 o o o 2 3 + + + 
AuSnBr2 crystallizes in the trigonal R3m space group. Au(1) is bonded in a distorted single-bond geometry to one Sn(1) atom. The Au(1)-Sn(1) bond length is 2.00 Å. Sn(1) is bonded to one Au(1), one Br(1), and three equivalent Br(2) atoms to form distorted SnAuBr4 trigonal bipyramids that share corners with six equivalent Sn(1)AuBr4 trigonal bipyramids and  a cornercorner with one Br(2)Sn3Br trigonal pyramid. The Sn(1)-Br(1) bond length is 2.00 Å. All Sn(1)-Br(2) bond lengths are 3.02 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Sn(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 2.00 Å. In the second Br site, Br(2) is bonded to three equivalent Sn(1) and one Br(1) atom to form BrSn3Br trigonal pyramids that share  a cornercorner with one Sn(1)AuBr4 trigonal bipyramid and corners with six equivalent Br(2)Sn3Br trigonal pyramids.