data_ScSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSb2Br
_chemical_formula_sum   'Sc1 Sb2 Br1'
_cell_volume   102.23
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.57  0.57  0.57  1.0
  Sb  Sb2  1  0.71  0.71  0.71  1.0
  Br  Br0  1  0.86  0.86  0.86  1.0

data_ScSb2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScSb2Br
_chemical_formula_sum   'Sc3 Sb6 Br3'
_cell_volume   306.68
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.29  1.0
  Sb  Sb2  3  0.0  0.0  0.43  1.0
  Br  Br3  3  0.0  0.0  0.14  1.0

Sc Sb Sb Br
ScSb2Br crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to one Br(1) atom. The Sc(1)-Br(1) bond length is 1.86 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one Sb(2) and three equivalent Br(1) atoms to form distorted corner-sharing SbSbBr3 tetrahedra. The Sb(1)-Sb(2) bond length is 1.86 Å. All Sb(1)-Br(1) bond lengths are 3.08 Å. In the second Sb site, Sb(2) is bonded in a distorted single-bond geometry to one Sb(1) and one Br(1) atom. The Sb(2)-Br(1) bond length is 1.86 Å. Br(1) is bonded in a distorted linear geometry to one Sc(1), one Sb(2), and three equivalent Sb(1) atoms.