data_ScGaBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.29
_cell_length_b   10.29
_cell_length_c   10.29
_cell_angle_alpha   19.87
_cell_angle_beta   19.87
_cell_angle_gamma   19.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGaBr2
_chemical_formula_sum   'Sc1 Ga1 Br2'
_cell_volume   110.24
_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
  Ga  Ga2  1  0.0  0.0  0.13  1.0
  Br  Br0  1  0.0  0.0  0.3  1.0
  Br  Br1  1  0.0  0.0  0.96  1.0

data_ScGaBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.15
_cell_length_b   3.55
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   101.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScGaBr2
_chemical_formula_sum   'Sc2 Ga2 Br4'
_cell_volume   220.48
_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
  Ga  Ga1  2  0.0  0.0  0.87  1.0
  Br  Br2  2  0.0  0.0  0.04  1.0
  Br  Br3  2  0.0  0.0  0.7  1.0

Sc Ga Br Br
Sc Ga Br Br 0 3 o o - 0 1 o o o 1 2 o o o 
ScGaBr2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ScGaBr2 clusters. Sc(1) is bonded in a distorted single-bond geometry to one Ga(1) and one Br(2) atom. The Sc(1)-Ga(1) bond length is 1.35 Å. The Sc(1)-Br(2) bond length is 0.40 Å. Ga(1) is bonded in a linear geometry to one Sc(1) and one Br(1) atom. The Ga(1)-Br(1) bond length is 1.74 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one Ga(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Sc(1) atom.