data_SnSbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnSbBr2
_chemical_formula_sum   'Sn1 Sb1 Br2'
_cell_volume   107.38
_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  0.77  0.77  0.77  1.0
  Sb  Sb2  1  0.66  0.66  0.66  1.0
  Br  Br0  1  0.89  0.89  0.89  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_SnSbBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   13.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SnSbBr2
_chemical_formula_sum   'Sn3 Sb3 Br6'
_cell_volume   322.13
_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  0.23  1.0
  Sb  Sb1  3  0.0  0.0  0.34  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.11  1.0

Sn Sb Br Br
Sn Sb Br Br 0 1 o o o 0 2 o o o 2 3 + + + 
SnSbBr2 crystallizes in the trigonal R3m space group. Sn(1) is bonded in a linear geometry to one Sb(1) and one Br(1) atom. The Sn(1)-Sb(1) bond length is 1.49 Å. The Sn(1)-Br(1) bond length is 1.49 Å. Sb(1) is bonded in a distorted single-bond geometry to one Sn(1) and three equivalent Br(2) atoms. All Sb(1)-Br(2) bond lengths are 3.08 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 1.49 Å. In the second Br site, Br(2) is bonded to three equivalent Sb(1) and one Br(1) atom to form distorted corner-sharing BrSb3Br trigonal pyramids.