data_ScBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBiBr2
_chemical_formula_sum   'Sc1 Bi1 Br2'
_cell_volume   106.32
_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
  Bi  Bi0  1  0.35  0.35  0.0  1.0
  Br  Br1  1  0.35  0.0  0.41  1.0
  Br  Br2  1  0.0  0.35  0.41  1.0

data_ScBiBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBiBr2
_chemical_formula_sum   'Sc2 Bi2 Br4'
_cell_volume   212.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Sc0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.35  0.0  -0.0  1.0
  Br  Br2  4  0.17  0.17  0.41  1.0

Sc Bi Br Br
ScBiBr2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 3-coordinate geometry to three equivalent Bi(1) and two equivalent Br(1) atoms. There is one shorter (2.31 Å) and two longer (3.47 Å) Sc(1)-Bi(1) bond lengths. Both Sc(1)-Br(1) bond lengths are 2.57 Å. Bi(1) is bonded in a 7-coordinate geometry to three equivalent Sc(1) and four equivalent Br(1) atoms. There are two shorter (2.57 Å) and two longer (3.28 Å) Bi(1)-Br(1) bond lengths. Br(1) is bonded in a 2-coordinate geometry to one Sc(1) and two equivalent Bi(1) atoms.